Journal Description
Crystals
Crystals
is an international, peer-reviewed, open access journal on Crystallography published monthly online by MDPI. The Professional Committee of Key Materials and Technology for Electronic Components (PC-KMTEC) is affiliated with Crystals and its members receive discounts on the article processing charges.
- Open Access— free for readers, with article processing charges (APC) paid by authors or their institutions.
- High Visibility: indexed within Scopus, SCIE (Web of Science), Inspec, CAPlus / SciFinder, and other databases.
- Journal Rank: JCR - Q2 (Crystallography) / CiteScore - Q2 (Condensed Matter Physics)
- Rapid Publication: manuscripts are peer-reviewed and a first decision is provided to authors approximately 10.6 days after submission; acceptance to publication is undertaken in 2.7 days (median values for papers published in this journal in the second half of 2023).
- Recognition of Reviewers: reviewers who provide timely, thorough peer-review reports receive vouchers entitling them to a discount on the APC of their next publication in any MDPI journal, in appreciation of the work done.
Impact Factor:
2.7 (2022);
5-Year Impact Factor:
2.6 (2022)
Latest Articles
Influence of Stress on the Chiral Polarization and Elastrocaloric Effect in BaTiO3 with 180° Domain Structure
Crystals 2024, 14(6), 511; https://doi.org/10.3390/cryst14060511 (registering DOI) - 28 May 2024
Abstract
The polarization and elastrocaloric effect of chiral barium titanate (BaTiO3) with an Ising–Bloch-type domain wall under stress was investigated using the Landau–Ginzburg–Devonshire (LGD) theory. It has been shown that tensile stresses increase the magnitude of the Ising polarization component in barium
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The polarization and elastrocaloric effect of chiral barium titanate (BaTiO3) with an Ising–Bloch-type domain wall under stress was investigated using the Landau–Ginzburg–Devonshire (LGD) theory. It has been shown that tensile stresses increase the magnitude of the Ising polarization component in barium titanate, together with a decrease in the domain wall width. Compressive stresses cause a reduction in the Ising polarization component and an increase in the domain width. Under compressive stress, barium titanate exhibits a negative elastrocaloric effect and temperature changes with increasing stress, while BaTiO3 exhibits a positive elastrocaloric effect under tensile stress. Bloch polarization shows angle-dependent polarization under external force, but the temperature change from the elastrocaloric effect is smaller than that of Ising polarization under stress. This work contributes to the understanding of polarization evolution under tension in ferroelectrics with chiral structure.
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(This article belongs to the Special Issue Emerging Applications of Ferroelectrics in Nanoelectronics and Renewable Energy)
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Syzygium aromaticum Bud Extracted Core–Shell Ag–Fe Bimetallic Nanoparticles: Phytotoxic, Antioxidant, Insecticidal, and Antibacterial Properties
by
Farah Murtaza, Naseem Akhter, Muhammad Azam Qamar, Asma Yaqoob, Anis Ahmad Chaudhary, Bhagyashree R. Patil, Salah Ud-Din Khan, Nasir Adam Ibrahim, Nosiba S. Basher, Mohammed Saad Aleissa, Iqra Kanwal and Mohd Imran
Crystals 2024, 14(6), 510; https://doi.org/10.3390/cryst14060510 - 27 May 2024
Abstract
Today, there is the roar of sustainable material development around the globe. Green nanotechnology is one of the extensions of sustainability. Due to its sustainable approach, the green fabrication of nanoparticles has recently surpassed their classical synthesis in popularity. Among metal nanoparticles, contemporary
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Today, there is the roar of sustainable material development around the globe. Green nanotechnology is one of the extensions of sustainability. Due to its sustainable approach, the green fabrication of nanoparticles has recently surpassed their classical synthesis in popularity. Among metal nanoparticles, contemporary findings have demonstrated that bimetallic nanoparticles possess more potential for different applications than monometallic nanoparticles due to the synergistic effects of the two metals. So, we are presenting facile, one-vessel, and one-step phyto-fabrication of Ag–Fe BMNPs using the bud extract of Syzygiumaromaticum. The synthesized nanoparticles were characterized by UV-VIS, XRD, EDX, FTIR, and SEM. The synthesized NPs and the extract underwent biological studies. The radical scavenging potential of the NPs and the extract was found to be 64% and 73%, and the insecticidal potential was found to be 80% and 100%, respectively. Similarly, the NPs and the extract both exhibited good antibacterial activity. The zone of inhibition using 100 mg/mL of extract and NPs was found to be 1 cm against all bacterial species, i.e., K. pneumonia, E. coli, and S. aureus. It was 1.5 cm, 1.3 cm, and 1 cm against K. pneumonia, E. coli, and S. aureus, respectively, showing that the antibacterial activity of the extract is higher than that of the NPs. So, this study unlocks the synthesis of Ag–Fe bimetallic nanoparticles using eco-safe, cost-effective, facile, and least-harmful green methodology with potential applications of both NPs and SA extract in medical and agricultural fields, a step towards sustainability.
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(This article belongs to the Special Issue Metal Oxide Thin Films, Nanomaterials and Nanostructures)
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Preparation, Characterization, and High-Temperature Anti-Seizing Application of CrAlN-Based Gradient Multilayer Coatings
by
Chunmei Tang, Dingjun Li, Xiaohu Yuan, Wei Wang, Xianping Guo, Yu Fang, Xiufang Gong and Quande Li
Crystals 2024, 14(6), 509; https://doi.org/10.3390/cryst14060509 - 27 May 2024
Abstract
High-temperature fasteners are metal parts of gas turbines and steam turbines, which work at high temperatures and under stress for a long time. However, the frequent seizures of fasteners bring great trouble to the normal maintenance of power plants. In this paper, three
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High-temperature fasteners are metal parts of gas turbines and steam turbines, which work at high temperatures and under stress for a long time. However, the frequent seizures of fasteners bring great trouble to the normal maintenance of power plants. In this paper, three kinds of dense and controllable CrAlN-based gradient multilayer coatings were prepared on the samples and screws by arc ion plating (AIP) technology. The morphology, composition, structure, nano hardness, adhesion, residual stress, and room temperature tribological performance of the coating were investigated. To evaluate the high-temperature, anti-seizing performance, coated screws were heated to 700 °C for 140 h with a torque of 20 N·m. The results indicate that the CrN/CrAlN multilayer coating shows better comprehensive properties. The characterization of coated screws proved that the coating structures obtained on the screws were similar to the flat samples. However, the as-prepared coating on the screws showed different thickness variation rules, which was related to the clamping method, deposition distance, and screw shape. After a simulation service, the thread of the screw remained intact with similar structure and thinner thickness. The above results indicate that the high-temperature seize prevention of fasteners can be successfully achieved by preparing a CrAlN-based multilayer coating, which is suitable for fasteners with service temperatures below 700 °C.
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(This article belongs to the Special Issue Advanced Surface Modifications on Materials)
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Efficient Adsorption Removal of Tetrabromobisphenol A from Water by Using a Magnetic Composite Fe3O4/GO/ZIF-67
by
Sumei Li, Jian Ji, Saisai Shan, Sha Chen, Hanbing Li, Qian Xu and Yixuan Liang
Crystals 2024, 14(6), 508; https://doi.org/10.3390/cryst14060508 - 27 May 2024
Abstract
Tetrabromobisphenol A (TBBPA) is a kind of widely used brominated flame retardant (BFR), which is proven to be harmful to ecological systems and public health. It is very important to remove TBBPA from the environment. In our study, a magnetic composite named Fe
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Tetrabromobisphenol A (TBBPA) is a kind of widely used brominated flame retardant (BFR), which is proven to be harmful to ecological systems and public health. It is very important to remove TBBPA from the environment. In our study, a magnetic composite named Fe3O4/GO/ZIF-67 was synthesized by a coprecipitation method and applied in the highly efficient adsorption of TBBPA from water. Static adsorption experiments demonstrated that the adsorption capacity could reach 232 mg·g−1 within 120 min, which is much higher than those reported in the other literature. The experimental results show that the adsorption of TBBPA on Fe3O4/GO/ZIF-67 followed Langmuir and pseudo-second-order kinetic adsorption models. The main mechanisms for these adsorptions were identified as hydrogen bonds between OH groups in TBBPA and COOHs of Fe3O4/GO/ZIF-67, and π-π stacking between Fe3O4/GO/ZIF-67 and TBBPA. This study provides a method with great promise for the design and synthesis of better adsorbents for the removal of TBBPA from the water environment.
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(This article belongs to the Special Issue Recent Advances in Metal-Organic Frameworks: Synthesis, Characterization and Application)
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First-Principles Study of Ti-Doping Effects on Hard Magnetic Properties of RFe11Ti Magnets
by
Chengyuan Xu, Lin Wen, Anjian Pan, Lizhong Zhao, Yuansen Liu, Xuefeng Liao, Yu Pan and Xuefeng Zhang
Crystals 2024, 14(6), 507; https://doi.org/10.3390/cryst14060507 - 27 May 2024
Abstract
Due to the rare earth supply shortage, ThMn12-type RFe12-based (R is the rare earth element) magnets with lean rare earth content are gaining more concern. Most ThMn12-type RFe12 structures are thermodynamically metastable and require doping of
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Due to the rare earth supply shortage, ThMn12-type RFe12-based (R is the rare earth element) magnets with lean rare earth content are gaining more concern. Most ThMn12-type RFe12 structures are thermodynamically metastable and require doping of the stabilizing element Ti. However, the Ti-doping effects on the hard magnetic properties of RFe11Ti have not been thoroughly investigated. Herein, based on density functional theory calculations, we report the Ti-doping effects on the phase stability, intrinsic hard magnetic properties and electronic structures of RFe11Ti (R = La, Ce, Pr, Nd, Sm, Y, Zr). Our results indicate that Ti-doping not only increases their phase stability, but also enhances the magnetic hardness of ground-state RFe12 phases. Particularly, it leads to the transition of CeFe11Ti and PrFe11Ti from easy-plane to easy-axis anisotropy. Charge density distributions demonstrate that Ti-doping breaks the original symmetry of the R-site crystal field, which alters the magnetic anisotropy of RFe11Ti. Projected densities of states reveal that the addition of Ti results in the shift of occupied and unoccupied f-electron energy levels of rare earth elements, affecting their magnetic exchange. This study provides an insight into regulating the hard magnetic properties of RFe12-based magnets by Ti-doping.
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(This article belongs to the Special Issue The Synthesis and Prospects of Magnetic Materials)
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Multicomponent Nanoparticles Decorating a Lignin-Derived Biochar Composite for 2-Nitrophenol Sensing
by
Tianshuang Bao, Qi Wang, Yuhang Jiang, Xiangchuan Zhao, Yue Cao, Jun Cao, Qiaoling Li and Weimeng Si
Crystals 2024, 14(6), 506; https://doi.org/10.3390/cryst14060506 - 27 May 2024
Abstract
Lignin, which contains aromatic phenols, is the second most abundant renewable biomass material in the world. It is the main byproduct of the paper industry and is characterized by abundant sources, renewability, and low cost. The present study focused on the extraction of
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Lignin, which contains aromatic phenols, is the second most abundant renewable biomass material in the world. It is the main byproduct of the paper industry and is characterized by abundant sources, renewability, and low cost. The present study focused on the extraction of lignin from poplar wood through a straightforward papermaking approach, thereafter utilizing the resultant black liquor containing lignin for synthesizing lignin-based phenolic resins. During the polymerization process, cobalt (Co) and nickel (Ni) species were introduced and, subsequently, a CoNi/biochar catalyst was obtained through pyrolysis in a nitrogen atmosphere. The prepared catalyst possessed rough spherical structures. The incorporation of Co and Ni enhanced charge redistribution, thereby imparting the catalyst with strong electron acceptance capabilities. The prepared lignin-based phenolic-resin-derived carbon was used for the electrochemical sensing of 2-nitrophenol. The limit of detection (LOD) for 2-nitrophenol was calculated to be 0.0132 µM, with good repeatability, stability, and selectivity.
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(This article belongs to the Section Hybrid and Composite Crystalline Materials)
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Oxidized Graphite Nanocrystals for White Light Emission
by
Patrik Ščajev, Saulius Miasojedovas, Algirdas Mekys, Gediminas Kreiza, Justinas Čeponkus, Valdas Šablinskas, Tadas Malinauskas and Arturs Medvids
Crystals 2024, 14(6), 505; https://doi.org/10.3390/cryst14060505 - 25 May 2024
Abstract
We investigated the formation of graphite nanocrystals covered with graphite oxide for white light generation. The nanoparticles were formed using cost-efficient oxidation of a carbon-based dye pigment at different temperatures and verified using X-ray diffraction and Raman measurements. Formation of the graphite nanoparticles
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We investigated the formation of graphite nanocrystals covered with graphite oxide for white light generation. The nanoparticles were formed using cost-efficient oxidation of a carbon-based dye pigment at different temperatures and verified using X-ray diffraction and Raman measurements. Formation of the graphite nanoparticles via thermal annealing was observed, while their light emission increased at higher oxidation temperatures. This was associated with a higher amount of oxygen defect groups. The time-resolved photoluminescence measurements showed linearly faster decays at shorter wavelengths and similar decays at different annealing temperatures. Broadband and linear vs. excitation emission spectra of the particles were found to be suitable for white-light-emitting devices and phosphor markers. The fast photoluminescence decay opens the possibility for the application of nanoparticles in optical wireless communication technology.
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(This article belongs to the Special Issue Semiconductor Nanocrystal Studies for Optoelectronic Applications)
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Dissociative Adsorption of O2 on Ag3Au(111) Surface: A Density Functional Theory Study
by
Yanlin Yu, Mingan Fu, Huaizhang Gu, Lei Wang, Wanxiu Liu, Qian Xie and Guojiang Wu
Crystals 2024, 14(6), 504; https://doi.org/10.3390/cryst14060504 - 25 May 2024
Abstract
The catalytic efficiency of oxygen reduction catalysts is notably influenced by the dissociative adsorption of O2. We conducted a systematic investigation into the dissociative adsorption of O2 on the Ag3Au(111) surface using ab initio density functional theory (DFT)
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The catalytic efficiency of oxygen reduction catalysts is notably influenced by the dissociative adsorption of O2. We conducted a systematic investigation into the dissociative adsorption of O2 on the Ag3Au(111) surface using ab initio density functional theory (DFT) calculations. Our computational findings indicate that adsorption the configuration designated t-b-t exhibits favorable energetics on the Ag3Au(111) surface. Regarding the dissociation of O2, we identified a reasonable dissociation pathway, which proceeds from the initial t-b-t state to the creation of two oxygen atoms that occupy a set of neighboring fcc sites. Furthermore, our analysis indicates that the adsorption of O2 on the Ag3Au(111) surface is less favored thermodynamically and more difficult to dissociate than that on the Ag(111) surface. This study furnishes a theoretical framework elucidating the prospective utilization of Ag-Au alloy in the capacity of oxygen reduction catalysts.
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(This article belongs to the Section Materials for Energy Applications)
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High-Efficiency Vertical-Chip Micro-Light-Emitting Diodes via p-GaN Optimization and Surface Passivation
by
Yizhou Qian, En-Lin Hsiang, Yu-Hsin Huang, Kuan-Heng Lin and Shin-Tson Wu
Crystals 2024, 14(6), 503; https://doi.org/10.3390/cryst14060503 - 25 May 2024
Abstract
Micro-LEDs have found widespread applications in modular large-screen TVs, automotive displays, and high-resolution-density augmented reality glasses. However, these micron-sized LEDs experience a significant efficiency reduction due to the defects originating from the dry etching process. By controlling the current distribution via engineering the
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Micro-LEDs have found widespread applications in modular large-screen TVs, automotive displays, and high-resolution-density augmented reality glasses. However, these micron-sized LEDs experience a significant efficiency reduction due to the defects originating from the dry etching process. By controlling the current distribution via engineering the electrode size, electrons will be less concentrated in the defect region. In this work, we propose a blue InGaN/GaN compound parabolic concentrator micro-LED with a metallic sidewall to boost efficiency by combining both an optical dipole cloud model and electrical TCAD (Technology Computer-Aided Design) model. By merely modifying the p-GaN contact size, the external quantum efficiency (EQE) can be improved by 15.6%. By further optimizing the passivation layer thickness, the EQE can be boosted by 52.1%, which helps enhance the display brightness or lower power consumption.
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(This article belongs to the Section Organic Crystalline Materials)
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Thermal Characterization of [C2Im][NO3] and Multivalent Nitrate Salts Mixtures
by
Pablo Vallet, Juan José Parajó, Antía Santiago-Alonso, María Villanueva, Luis Miguel Varela and Josefa Salgado
Crystals 2024, 14(6), 502; https://doi.org/10.3390/cryst14060502 - 25 May 2024
Abstract
Due to their intrinsic properties, the current applicability of ionic liquids is enormous. In particular, their use in electrochemistry is beyond question. Numerous studies on these compounds and their mixtures, especially with lithium salts, focus on their use as electrolytes for batteries and
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Due to their intrinsic properties, the current applicability of ionic liquids is enormous. In particular, their use in electrochemistry is beyond question. Numerous studies on these compounds and their mixtures, especially with lithium salts, focus on their use as electrolytes for batteries and other energy storage devices. This includes thermal energy storage devices, where 4th generation ionic liquids and their derivatives show a huge potential. Nevertheless, considering the uneven availability of the raw materials, such as lithium, research has extended to mixtures of these compounds with other salts of different metals that are more abundant and widely distributed, such as magnesium or aluminum. This work presents a comprehensive thermal characterization, using differential scanning calorimetry and thermogravimetry, of the protic ionic liquid ethylimidazolium nitrate and its mixture with magnesium and aluminum nitrate salts at different concentrations. Additionally, a comparison between these results and previous studies of mixtures of this ionic liquid with lithium nitrate, as well as mixtures of the protic ionic liquid EAN with the same metal salts, was also performed. The results indicated that the salt addition tends to broaden and reduce crystallization and melting peaks, while the glass transition becomes more visible and shifts to higher temperatures with increasing salt concentration. This is due to the disorder generated by the rearrangement of ions in the polar domains, which erodes the hydrogen bond network of the protic ionic liquid. Nevertheless, the thermal stability of the blended samples does not change significantly compared to the bulk ionic liquid.
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(This article belongs to the Section Materials for Energy Applications)
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Machine Learning Methods to Improve Crystallization through the Prediction of Solute–Solvent Interactions
by
Aatish Kandaswamy and Sebastian P. Schwaminger
Crystals 2024, 14(6), 501; https://doi.org/10.3390/cryst14060501 - 24 May 2024
Abstract
Crystallization plays a crucial role in defining the quality and functionality of products across various industries, including pharmaceutical, food and beverage, and chemical manufacturing. The process’s efficiency and outcome are significantly influenced by solute–solvent interactions, which determine the crystalline product’s purity, size, and
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Crystallization plays a crucial role in defining the quality and functionality of products across various industries, including pharmaceutical, food and beverage, and chemical manufacturing. The process’s efficiency and outcome are significantly influenced by solute–solvent interactions, which determine the crystalline product’s purity, size, and morphology. These attributes, in turn, impact the product’s efficacy, safety, and consumer acceptance. Traditional methods of optimizing crystallization conditions are often empirical, time-consuming, and less adaptable to complex chemical systems. This research addresses these challenges by leveraging machine learning techniques to predict and optimize solute–solvent interactions, thereby enhancing crystallization outcomes. This review provides a novel approach to understanding and controlling crystallization processes by integrating supervised, unsupervised, and reinforcement learning models. Machine learning not only improves product the quality and manufacturing efficiency but also contributes to more sustainable industrial practices by minimizing waste and energy consumption.
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(This article belongs to the Section Biomolecular Crystals)
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Crystal Growth and Spectroscopy of Yb2+-Doped CsI Single Crystal
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Dmitriy Sofich, Alexandra Myasnikova, Alexander Bogdanov, Viktorija Pankratova, Vladimir Pankratov, Ekaterina Kaneva and Roman Shendrik
Crystals 2024, 14(6), 500; https://doi.org/10.3390/cryst14060500 - 24 May 2024
Abstract
The single crystals of CsI-Yb2+ were grown, and their spectroscopic studies were conducted. The observed luminescence in CsI-Yb2+ is due to 5d–4f transitions in Yb2+ ions. Using time-resolved spectroscopy, spin-allowed and spin-forbidden radiative transitions of ytterbium ions at room temperature
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The single crystals of CsI-Yb2+ were grown, and their spectroscopic studies were conducted. The observed luminescence in CsI-Yb2+ is due to 5d–4f transitions in Yb2+ ions. Using time-resolved spectroscopy, spin-allowed and spin-forbidden radiative transitions of ytterbium ions at room temperature were found. The excitation spectra of Yb2+ luminescence bands were obtained in the range of 3–45 eV. The mechanism of charge compensation of Yb2+ ions in a CsI crystal was also studied, the spectrum of the thermally stimulated depolarization current was measured, and the activation energies of the two observed peaks were calculated. These peaks belong to impurity–vacancy complexes in two different positions. The charge compensation of Yb2+ occurs via cation vacancies in the nearest-neighbor and next-nearest-neighbor positions.The Yb2+ ions are promising dopants for CsI scintillators and X-ray phosphors in combination with SiPM photodetectors.
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(This article belongs to the Special Issue Crystals for Radiation Detectors, UV Filters and Lasers)
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Superlattice Delineated Fermi Surface Nesting and Electron-Phonon Coupling in CaC6
by
Bruce Wang, Antonio Bianconi, Ian D. R. Mackinnon and Jose A. Alarco
Crystals 2024, 14(6), 499; https://doi.org/10.3390/cryst14060499 - 24 May 2024
Abstract
The superconductivity of CaC6 as a function of pressure and Ca isotopic composition was revisited using DFT calculations on a 2c–double hexagonal superlattice. The introduction of superlattices was motivated by previous synchrotron absorption and Raman spectroscopy results on other superconductors that
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The superconductivity of CaC6 as a function of pressure and Ca isotopic composition was revisited using DFT calculations on a 2c–double hexagonal superlattice. The introduction of superlattices was motivated by previous synchrotron absorption and Raman spectroscopy results on other superconductors that showed evidence of superlattice vibrations at low (THz) frequencies. For CaC6, superlattices have previously been invoked to explain the ARPES data. A superlattice along the hexagonal c-axis direction is also illustrative of atomic orbital symmetry and periodicity, including bonding and antibonding s-orbital character implied by cosine-modulated electronic bands. Inspection of the cosine band revealed that the cosine function has a small (meV) energy difference between the bonding and antibonding regions, relative to a midpoint non-bonding energy. Fermi surface nesting was apparent in an appropriately folded Fermi surface using a superlattice construct. Nesting relationships identified phonon vectors for the conservation of energy and for phase coherency between coupled electrons at opposite sides of the Fermi surface. A detailed analysis of this Fermi surface nesting provided accurate estimates of the superconducting gaps for CaC6 with the change in applied pressure. The recognition of superlattices within a rhombohedral or hexagonal representation provides consistent mechanistic insight on superconductivity and electron−phonon coupling in CaC6.
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(This article belongs to the Special Issue Computational and Theoretical Insights into Superconductors Advancements)
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Space Group Choice for an Octahedral Zn Complex with Nalidixic Acid and (R,R)-Diaminocyclohexane as Ligands: Get the Stereochemistry Right
by
Martin Lutz and Tom W. Müller
Crystals 2024, 14(6), 498; https://doi.org/10.3390/cryst14060498 - 24 May 2024
Abstract
With this report, the space group of is corrected ( : nalidixic acid mono-anion; : diaminocyclohexane) from its
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With this report, the space group of is corrected ( : nalidixic acid mono-anion; : diaminocyclohexane) from its wrong description in the literature. In the correct, non-centrosymmetric space group , the crystal structure is well ordered and the stereochemistry is correct. Crystallographic tools to recognize the correct symmetry are described. This work encourages experienced and inexperienced scientists to remain critical about the output of automatic, black-box crystallographic software.
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(This article belongs to the Section Organic Crystalline Materials)
Open AccessArticle
Novel Salts of Heterocyclic Polyamines and 5-Sulfosalicylic Acid: Synthesis, Crystal Structure, and Hierarchical Supramolecular Interactions
by
Joanna Bojarska, Krzysztof Łyczko and Adam Mieczkowski
Crystals 2024, 14(6), 497; https://doi.org/10.3390/cryst14060497 - 24 May 2024
Abstract
A series of novel salts of heterocyclic polyamines with 5-sulfosalicylic acid (C4H7N4+)(C7H5O6S−)∙2(H2O) (1), (C4H6ClN4+)(C7H5
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A series of novel salts of heterocyclic polyamines with 5-sulfosalicylic acid (C4H7N4+)(C7H5O6S−)∙2(H2O) (1), (C4H6ClN4+)(C7H5O6S−)∙H2O (2), (C5H8N3+)(C7H5O6S−)∙H2O (3), (C5H7N6+)(C7H5O6S−)∙H2O (4), (C6H14N22+)(C7H4O6S2−)∙H2O (5), and (C14H19N2+)(C7H5O6S−) (6) have been successfully synthesized. Their crystal structures have been determined by single-crystal X-ray diffraction. Overall, compounds adopt a layered structure with aminium cations and 5-sulfosalicylic anions linked via water molecules. The solid-state architectures of these compounds are dominated by O(N,H)-H⋯O and N-H⋯N hydrogen bonds and stabilized by weak interconnects. C-Cl⋯π and S-O⋯π interactions, apart from π⋯π and C-H(O)⋯π, were reported. Diverse approaches were used to study the effect of substituents in the polyamines in solid-state arrangement. A Hirshfeld surface analysis, with associated 3D Hirshfeld surface maps and 2D fingerprint plots, molecular electrostatic potential, and energy frameworks were used to comprehensively investigate the nature and hierarchy of non-covalent interactions and inspect supramolecular differences. The contact enrichment ratio calculations provided deeper insight into the propensity of interconnects to influence crystal packing. The evaluation of the effects of H-bonding synthons resulting from different substituents in the polyamines on self-assemblies is also presented. In the context of crystal engineering, a specific intramolecular synthon via O-H⋯O observed in nearly all crystals can be employed in the pseudo-cyclic replacement strategy in the design of new molecules.
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(This article belongs to the Special Issue Heterocyclic Organic Compounds: Crystal Structure and Their Properties)
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Crystal Structures, Molecular Docking and In Vitro Investigations of Two 4-Substituted 2-(5,5-dimethyl-3-styrylcyclohex-2-enylidene)malononitrile Derivatives as Potential Topoisomerase II Inhibitors
by
Martina I. Peeva, Maya G. Georgieva, Aneliya A. Balacheva, Maria Ponticelli, Ivan P. Bogdanov, Tsonko Kolev, Luigi Milella, Hans-Georg Stammler and Nikolay T. Tzvetkov
Crystals 2024, 14(6), 496; https://doi.org/10.3390/cryst14060496 - 24 May 2024
Abstract
Type II topoisomerases (TOP2s) play a key role in altering the DNA topology by transiently cleaving both strands of a DNA duplex. Therefore, increased TOP2 activity is associated with many cancers. Herein, we present the synthesis, structural characterization, virtual screening, and structural exploration,
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Type II topoisomerases (TOP2s) play a key role in altering the DNA topology by transiently cleaving both strands of a DNA duplex. Therefore, increased TOP2 activity is associated with many cancers. Herein, we present the synthesis, structural characterization, virtual screening, and structural exploration, as well as evaluation of the antiproliferative effects of two new 4-substituted 2-(5,5-dimethyl-3-styrylcyclohex-2-enylidene)malononitrile derivatives with potential application in the drug design of isoform-specific TOP2 inhibitors. Both compounds 1 and 2 were verified by ESI-TOF-MS, NMR, and single-crystal X-ray diffraction (SCXRD) analysis. Furthermore, we applied our recently proposed SCXRD/HYdrogen DEsolvation (HYDE) technology platform in order to perform molecular modeling, virtual screening, and structural exploration with 1 and 2. For this purpose, we used the crystal structure of human TOP2β complexed to DNA and the anticancer drug etoposide. Moreover, we further evaluated the antiproliferative activity of 1 and 2 on human hepatocarcinoma HepG2 cells and compared the observed effects with those of the reference hTOP2β inhibitor etoposide. Based on the obtained results, compounds 1 and 2 showed a virtually higher binding affinity (Ki HYDE values) over etoposide towards hTOP2β but lower antiproliferative activity compared to those of etoposide.
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(This article belongs to the Section Biomolecular Crystals)
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The Estimation of the Stress State of the Iron Alloy Strip Material by the Barkhausen Noise Method
by
Janusz Krawczyk, Bartosz Sułek, Adam Kokosza, Marcin Lijewski, Nikolaos Kuźniar, Marcin Majewski and Marcin Goły
Crystals 2024, 14(6), 495; https://doi.org/10.3390/cryst14060495 - 24 May 2024
Abstract
This paper presents the effect of the complex strain state resulting from the asymmetric rolling of TRB products on the changes and distribution of the stress state in the material. The evaluation of the stress state in the material was based on measurements
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This paper presents the effect of the complex strain state resulting from the asymmetric rolling of TRB products on the changes and distribution of the stress state in the material. The evaluation of the stress state in the material was based on measurements of the magnetoelastic parameter (MP) using the Barkhausen magnetic noise method. The key characteristics of the material under study that enabled the use of changes in the MP parameter to assess the stress state were ferromagnetism and a lack of texture. The first of these enabled the detection of the magnetic signals produced when a magnetic field is applied to the material, causing magnetic domains to align and sudden changes in magnetization. On the other hand, the absence of texture in the material precluded the occurrence of magnetocrystalline anisotropy, which could disturb the results of measurements of the magnetoelastic parameter in the material. In order to determine these features in the material under study, its chemical composition was determined, and a phase analysis was carried out using the X-ray diffraction method. The results of these tests showed the possibility of determining the stress state of the material by means of changes in the values of the MP parameter. On this basis, it was shown that in the TRB strips studied, there is a complex state of stress, the values of which and the nature of the changes depending on the direction of the measurements carried out, as well as on the amount of rolling reduction in the studied area of the strip.
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(This article belongs to the Section Crystalline Metals and Alloys)
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Open AccessArticle
Ultrahigh Responsivity In2O3 UVA Photodetector through Modulation of Trimethylindium Flow Rate
by
Yifei Li, Tiwei Chen, Yongjian Ma, Yu Hu, Li Zhang, Xiaodong Zhang, Jinghang Yang, Lu Wang, Huanyu Zhang, Changling Yan, Zhongming Zeng and Baoshun Zhang
Crystals 2024, 14(6), 494; https://doi.org/10.3390/cryst14060494 - 24 May 2024
Abstract
Oxygen vacancies (Vo) can significantly degrade the electrical properties of indium oxide (In2O3) thin films, thus limiting their application in the field of ultraviolet detection. In this work, the Vo is effectively suppressed by adjusting
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Oxygen vacancies (Vo) can significantly degrade the electrical properties of indium oxide (In2O3) thin films, thus limiting their application in the field of ultraviolet detection. In this work, the Vo is effectively suppressed by adjusting the Trimethylindium (TMIn) flow rate (fTMIn). In addition, with the reduction of the fTMIn, the background carrier concentration and the roughness of the film decrease gradually. And a smooth In2O3 thin film with roughness of 0.44 nm is obtained when the fTMIn is 5 sccm. The MSM photodetectors (PDs) are constructed based on In2O3 thin films with different fTMIn to investigate the opto-electric characteristics of the films. The dark current of the PDs is significantly reduced by five orders from 100 mA to 0.28 μA with the reduction of the fTMIn from 50 sccm to 5 sccm. In addition, the photo response capacity of PDs is dramatically enhanced. The photo-to-dark current ratio (PDCR) increases from 0 to 2589. Finally, the PD with the fTMIn of 5 sccm possesses a record-high responsivity of 2.53 × 103 AW−1, a high detectivity of 5.43 × 107 Jones and a high EQE of 9383 × 100%. Our work provides an important reference for the fabrication of high-sensitivity UV PDs.
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(This article belongs to the Special Issue Advances in Synthesis, Characterization, and Application of Thin Films)
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Electrochemical Study and Mechanical Properties of Ti-Zr Alloy for Biomedical Applications
by
Iosif Hulka, Ion-Dragoș Uțu, Santiago Brito-Garcia, Amparo Verdu-Vazquez and Julia C. Mirza-Rosca
Crystals 2024, 14(6), 493; https://doi.org/10.3390/cryst14060493 - 23 May 2024
Abstract
In response to concerns of potential cytotoxicity and adverse tissue reactions caused by vanadium and aluminum in the currently used biomaterial Ti-6Al-4V, the Ti–20Zr alloy was evaluated in this study because it has been suggested as a candidate for human body implant material.
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In response to concerns of potential cytotoxicity and adverse tissue reactions caused by vanadium and aluminum in the currently used biomaterial Ti-6Al-4V, the Ti–20Zr alloy was evaluated in this study because it has been suggested as a candidate for human body implant material. The Ti-20Zr alloy was obtained by vacuum-melting, followed by heat treatment at 1000 °C for 1 h, and then air-cooled. Optical and scanning electron microscopy revealed that the sample had an α and β lamellar microstructure. Analysis showed that the mechanical properties, in terms of hardness measurements performed at low loads, were significantly different between the two phases. Thus, it was found out that the α phase is softer by about 30% compared to the β phase. The Electrochemical Impedance Spectroscopy technique (EIS) was employed to study the electrochemical behavior in simulated body fluid (SBF). The electrochemical behavior demonstrated that Ti-20Zr alloy exhibits excellent corrosion resistance due to the stable oxide layer formed on its surface. SEM and EDS investigations showed that the surface topography, after electrochemical studies, is characterized by a porous film with increased oxygen content, which might be suitable for the osteoinductive growth of bone.
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(This article belongs to the Special Issue Microstructure and Mechanical Behaviour of Structural Materials)
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Shape Dependence of Photoresponsive Molecular Crystals Composed of Naphthyl Acrylic Acid Stimulated by Solid-State [2 + 2] Photocycloaddition
by
Tian-Yuan Li, Yu-Ze Du, Tian-Yi Xu, Tian-Le Zhang and Fei Tong
Crystals 2024, 14(6), 492; https://doi.org/10.3390/cryst14060492 - 23 May 2024
Abstract
Photomechanical molecular crystals, actuated by solid-state photochemical reactions, manifest a spectrum of mechanical motions upon light exposure, underscoring their prospective integration into the next generation of intelligent materials and devices. Utilizing the solid-state photodimerization of naphthyl acrylic acid as a paradigm, this study
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Photomechanical molecular crystals, actuated by solid-state photochemical reactions, manifest a spectrum of mechanical motions upon light exposure, underscoring their prospective integration into the next generation of intelligent materials and devices. Utilizing the solid-state photodimerization of naphthyl acrylic acid as a paradigm, this study delved into the interplay between crystal morphology and reaction dynamics on the photomechanical responses of molecular crystals. Distinct crystal forms—bulk, microrods, and microplates—were cultivated through tailored crystallization conditions. While bulk crystals of naphthyl acrylic acid (NA) underwent shattering and splintering upon UV light exposure, the microplate counterparts displayed unique cracking patterns with fissures yet retained their overall structural integrity. In contrast, NA microrods underwent pronounced bending under identical irradiation conditions. These phenomena are attributed to the efficient lattice reconfiguration stemming from the [2 + 2] cycloaddition photochemical reaction within the crystals. An intermediate fluorescence enhancement was observed across all crystal types upon light exposure. Collectively, our results underscore the pivotal role of crystal shape in dictating photomechanical behavior, thereby heralding novel strategies for developing advanced photomechanical materials.
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(This article belongs to the Section Organic Crystalline Materials)
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