Article
Chemistry, Inorganic & Nuclear
Oscar Fernando-Lopez, Karla Trujillo-Hernandez, Victor Augusto Moreno-Martinez, Diego Martinez-Otero, Erandi Bernabe-Pablo, Raul Huerta-Lavorie, Vojtech Jancik
Summary: This article presents a general synthetic strategy for the systematic synthesis of group 4 M-IV heterometallic complexes based on alumo- or gallosilicate hydride ligands. The challenging isolation of these metalloligands involved acid-base reaction and oxidative addition strategies. The resulting metalloligands successfully stabilized different acid-base hydrogen atoms in the same molecule and reacted with group 4 amides to form heterometallic complexes.
INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Alexey Vereschaka, Nikolay Sitnikov, Marina Volosova, Anton Seleznev, Catherine Sotova, Jury Bublikov
Summary: The article investigates the properties of Zr,Hf-(Zr,Hf)N-(Zr,Hf,Me,Al)N coatings, which consist of three layers with a nanolayer structure in the wear-resistant layer. It shows noticeable differences in crack patterns during cutting among coatings with different elements, with chromium leading to more active cracking compared to titanium or molybdenum.
Article
Materials Science, Ceramics
Annamaria Naughton-Duszova, David Medved, Lenka Dakova, Alexandra Kovalcikova, Peter Svec, Peter Tatarko, Hakan Unsal, Pavol Hvizdos, Pavol Sajgalik, Jan Dusza
Summary: The wear characteristics of a fine-grained dual-phase high-entropy (Ti0.14Zr0.2Nb0.2Hf0.2Ta0.26)C + (Ti0.38Zr0.18Nb0.22Hf0.115Ta0.105)B-2 were studied using the ball-on-flat technique in air. The material had high density, small grain size, and high hardness. The friction coefficient increased with sliding distance, and the specific wear rate decreased with increasing sliding distance. The dominant wear mechanisms were oxidation-driven tribo-chemical reaction and tribo-layer formation in boride grains, as well as mechanical wear in carbide grains.
ADVANCES IN APPLIED CERAMICS
(2023)
Article
Nanoscience & Nanotechnology
Genglin Li, Wenhui Du, Shuo Sun, Qingming Lu, Zhixiang Chen, Hongliang Liu, Yandong Ma, Xiaoli Sun, Yuechen Jia, Feng Chen
Summary: In this work, three different kinds of 2D TMDC nanosheets were prepared by liquid phase exfoliation technique, and their high-quality material properties were confirmed by Raman spectroscopy and X-ray diffraction analysis. The bandgap information of MSe2 was investigated via density functional theory, showing its potential for broadband photonic applications. By utilizing MSe2 as saturable absorbers, high-performance Q-switched mode-locked laser operation was achieved.
Article
Materials Science, Multidisciplinary
Mu Lan, Rong Wang, Zeng-Hui Yang, Xiaofeng Wang, Song Sun, Su-Huai Wei
Summary: The study systematically investigates the doping properties of Eu in SrMO3 through first-principles calculations to maximize the MD emission efficiency of the Eu-doped perovskites. It provides a guideline for the design of highly efficient MD emission materials.
Article
Crystallography
Tahani A. Alrebdi, Mohammed Benali Kanoun, Souraya Goumri-Said
Summary: The nanolaminate compounds Ti2PbC, Zr2PbC, and Hf2PbC exhibit stability in formation energy, elastic modulus, and phonons. They show high hardness and unique mechanical properties. Electronic and bonding properties are investigated through electronic band structure, density of states, and charge densities calculations.
Article
Chemistry, Physical
Kan Chen, Ruizhi Zhang, Jan-Willem G. Bos, Michael J. Reece
Summary: The successful synthesis of a single-phase high-entropy half-Heusler compound through mechanical alloying and spark plasma sintering allows for a homogeneous distribution of multiple elements in the samples. The stability of the samples, as well as the ability to exhibit both n-type and p-type semiconductor behavior by adjusting the Fe/Co ratio, indicate the promising potential of the high-entropy concept in extending composition range and tuning thermoelectric properties for half-Heusler materials.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Pedro H. M. Andrade, Myriam Moreau, Natacha Henry, Mohamed T. Bakouche, Sylvain Duval, Christophe Volkringer, Thierry Loiseau, Matthieu Hureau, Alain Moissette
Summary: The UiO family of metal-organic framework (MOF) materials is considered as one of the best choices for capturing gaseous iodine in nuclear power energy due to its properties like high specific surface areas, great iodine adsorption capacity, and good stability under nuclear accidents conditions. In this study, three UiO-67_NH2 samples with different metal contents were used to capture iodine, and Raman spectroscopy mappings were used to evaluate the different species. The results showed that UiO-67_NH2(Hf) compound had the best adsorption capacity, capturing 3428 g center dot mol(-1) of iodine, while UiO-67_NH2(Zr/Hf) and UiO-67_NH2(Zr) samples adsorbed 2835 g center dot mol(-1) and 1658 g center dot mol(-1) respectively. The spatial distribution of I-2 and I-3(-) along the crystals of UiO67_NH2 materials was correlated with the diffusion process of both species, improving the understanding of the mechanism responsible for iodine conversion and stabilization in UiO materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Engineering, Mechanical
Sergey Grigoriev, Alexey Vereschaka, Vladimir Uglov, Filipp Milovich, Vladimir Tabakov, Nikolai Cherenda, Nikolay Andreev, Mars Migranov
Summary: The need for wear-resistant coatings that can function effectively under high-speed cutting and temperature conditions is driven by an increase in cutting speed and temperature. Coatings containing chromium have the lowest friction coefficient at temperatures up to 700 degrees C, while coatings containing molybdenum have the lowest friction coefficient at temperatures above 700 degrees C. The optimal composition of the coating depends on the cutting speed. The areas of the coatings adjacent to a wear crater form an oxide layer with a complex structure, with iron and its oxide dominating the outer regions, high content of aluminum oxide detected in the intermediate region, and oxides of zirconium, titanium, chromium, and hafnium dominating the inner region.
Article
Chemistry, Multidisciplinary
M. Munawar, M. Idrees, Tahani A. Alrebdi, B. Amin
Summary: Using the DFT method, this study investigates the electronic structure, optical, and photocatalytic properties of PN (P = Ga, Al) and M2CO2 (M = Ti, Zr, Hf) monolayers and their PN-M2CO2 van der Waals heterostructures (vdWHs). The results show that PN (P = Ga, Al) and M2CO2 (M = Ti, Zr, Hf) monolayers have potential applications in photocatalysis, and the combination of these monolayers to form vdWHs is efficient for electronic, optoelectronic, and photocatalytic applications. The stability of the fabricated PN-M2CO2 vdWHs is confirmed, and their electronic band structures indicate that they are indirect bandgap semiconductors. Furthermore, PN-M2CO2 vdWHs exhibit good optical profiles and demonstrate high photocatalytic activity for water splitting.
NANOSCALE ADVANCES
(2023)
Article
Chemistry, Physical
C. Echevarria-Bonet, J. L. Garrido-Alvarez, D. Martinez-Blanco, P. Gorria, M. H. Sorby, M. D. Riktor, J. A. Blanco, B. C. Hauback
Summary: High-resolution synchrotron radiation X-ray powder diffraction was used to study the structural characterization of half-Heusler alloys. The unit cell parameter was found to be dependent on the atomic radii of the alloy compositions. The site occupation of atomic species exhibited similar trends to previous literature. The study also explored the implications of anharmonicity on the thermal conductivity of these half-Heusler compounds at room temperature.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Multidisciplinary
Maarten G. Goesten
Summary: Beryllium forms an aromatic network of delocalized Be-Be pi bonds in alloys ZrBe2 and HfBe2, leading to phonon-mediated superconductivity at ambient pressures. The critical temperatures of superconductivity in ZrBe2 and HfBe2 are controlled by the mass of constituent interlayer ions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Materials Science, Multidisciplinary
Hyunsol Son, Garam Yoo, Qoimatul Mustaghfiroh, Dong-Hyun Kim, Haein Choi-Yim
Summary: This study investigated the soft magnetic amorphous ribbons of (FexCo1-x)(85)M9Nb1B5 (M = Zr or Hf, x = 0.4, 0.5, 0.6, 0.7, 0.8, and 0.9). Replacing Zr with Hf increased the saturation magnetization and reduced the coercivity, improving the soft magnetic performance of the alloys. Optimal Fe/Co ratio was determined to achieve maximum saturation magnetization while keeping the coercivity low. The substitution of Hf for Zr minimally affected the thermal stability of the soft magnetic amorphous alloys.
Article
Chemistry, Multidisciplinary
Sourav Kar, Subhash Bairagi, Gaurav Joshi, Eluvathingal D. Jemmis, Sundargopal Ghosh
Summary: The synthesis and structural characterization of two new octaborane analogues were achieved to stabilize the dynamic B-8 skeleton, providing insights into the structural and electronic stability of the B-8 core. Isodesmic equations for the formation of higher analogues of the B-n core were proposed, indicating that the formation becomes unfavorable as the polyhedron size increases (n>10) regardless of the metal used.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
M. A. Ali, M. M. Hossain, M. M. Uddin, M. A. Hossain, A. K. M. A. Islam, S. H. Naqib
Summary: This article presents a detailed study of the recently synthesized MAX phase borides M2SB (M = Zr, Hf, and Nb) using first principles technique. Mechanical properties, optical properties, and thermal properties were investigated, with Nb2SB compound exhibiting the best combination of mechanical properties. The covalent and ionic bonding within these borides were explained, along with the anisotropic factors and optical constants.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Chemistry, Inorganic & Nuclear
Hui-Hui Cui, Wei Lv, Wei Tong, Xue-Tai Chen, Zi-Ling Xue
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2019)
Article
Chemistry, Inorganic & Nuclear
Duncan H. Moseley, Shelby E. Stavretis, Zhenhua Zhu, Mei Guo, Craig M. Brown, Mykhaylo Ozerov, Yongqiang Cheng, Luke L. Daemen, Rachael Richardson, Gary Knight, Komalavalli Thirunavukkuarasu, Anibal J. Ramirez-Cuesta, Jinkui Tang, Zi-Ling Xue
INORGANIC CHEMISTRY
(2020)
Article
Chemistry, Inorganic & Nuclear
Alexandria N. Bone, Shelby E. Stavretis, J. Krzystek, Zhiming Liu, Qiang Chen, Zheng Gai, Xiaoping Wang, Carlos A. Steren, Xian B. Powers, Andrey A. Podlesnyak, Xue-Tai Chen, Joshua Telser, Haidong Zhou, Zi-Ling Xue
Article
Physics, Atomic, Molecular & Chemical
Pagnareach Tin, Shelby E. Stavretis, Mykhaylo Ozerov, J. Krzystek, A. N. Ponomaryov, S. A. Zvyagin, J. Wosnitza, Ching-Chin Chen, Peter P. -Y. Chen, Joshua Telser, Zi-Ling Xue
APPLIED MAGNETIC RESONANCE
(2020)
Article
Chemistry, Multidisciplinary
Alexandria N. Bone, Chelsea N. Widener, Duncan H. Moseley, Zhiming Liu, Zhengguang Lu, Yongqiang Cheng, Luke L. Daemen, Mykhaylo Ozerov, Joshua Telser, Komalavalli Thirunavukkuarasu, Dmitry Smirnov, Samuel M. Greer, Stephen Hill, J. Krzystek, Karsten Holldack, Azar Aliabadi, Alexander Schnegg, Kim R. Dunbar, Zi-Ling Xue
Summary: The study explores the dynamics of magnetic and phonon excitations in metal complexes, revealing rarely observed spin-phonon coupling through far-IR magnetic spectra analysis. Understanding such couplings may provide guidance in controlling magnetic relaxation in single-molecule magnets.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Pagnareach Tin, Alexandria N. Bone, Nhat N. Bui, Yi-Quan Zhang, Tieyan Chang, Duncan H. Moseley, Mykhaylo Ozerov, J. Krzystek, Yongqiang Cheng, Luke L. Daemen, Xiaoping Wang, Likai Song, Yu-Sheng Chen, Dong Shao, Xin-Yi Wang, Xue-Tai Chen, Zi-Ling Xue
Summary: This study investigates the magnetic and phonon properties of a two-dimensional coordination polymer Co-TODA using advanced spectroscopies and computations. The results show that Co-TODA exhibits easy-plane magnetic anisotropy. The study provides a comprehensive understanding of the magnetic properties and phonon characteristics of this coordination polymer.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Inorganic & Nuclear
Duncan H. Moseley, Zhiming Liu, Alexandria N. Bone, Shelby E. Stavretis, Saurabh Kumar Singh, Mihail Atanasov, Zhengguang Lu, Mykhaylo Ozerov, Komalavalli Thirunavukkuarasu, Yongqiang Cheng, Luke L. Daemen, Daphne Lubert-Perquel Laboratory, Dmitry Smirnov, Frank Neese, A. J. Ramirez-Cuesta, Stephen Hill, Kim R. Dunbar, Zi-Ling Xue
Summary: A comprehensive investigation of magnetic excitations in the single-molecule magnet Co(AsPh3)2I2 was conducted using inelastic neutron scattering, far-IR magneto-spectroscopy, and Raman magneto-spectroscopy. The results accurately determined the magnetic excited level and the interaction between magnetic excitation and phonon modes.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Adam T. Hand, Adam C. Lamb, Michael G. Richmond, Xiaoping Wang, Carlos A. Steren, Zi-Ling Xue
Summary: The chemistries of Nb(V) and Ta(V) compounds are essentially identical due to lanthanide contraction. The reactions with water reveal different principal paths for the niobium and tantalum analogues, leading to the formation of two different complexes that maintain the (V) oxidation state in both metals.
INORGANIC CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Pagnareach Tin, Michael J. Jenkins, Jie Xing, Nils Caci, Zheng Gai, Rongyin Jin, Stefan Wessel, J. Krzystek, Cheng Li, Luke L. Daemen, Yongqiang Cheng, Zi-Ling Xue
Summary: This study demonstrates that NiBO is a rare two-dimensional metal-organic framework (MOF) Haldane topological material with potential quantum applications.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Wei Lv, Lei Chen, Xue-Tai Chen, Hong Yan, Zhenxing Wang, Zhong-Wen Ouyang, Zi-Ling Xue
Summary: Two seven-coordinate Co(II)-nitrate complexes, [Co(tmpdc)(NO3)(2)] (1) and [Co(tmpdt)(NO3)(2)]center dot CH3CN (2), with tridentate neutral ligands tmpdc or tmpdt have been synthesized. Single X-ray diffraction reveals that the coordination geometries of the two complexes are significantly different when the two donor atoms of the tridentate ligand change from oxygen to sulfur. Complex 1 is a capped octahedral while complex 2 is a pentagonal bipyramid. Magnetic measurements and electron paramagnetic resonance indicate the anisotropic S = 3/2 spin ground state of the Co(II) ions with easy-plane anisotropy for both complexes. Frequency- and temperature-dependent magnetic susceptibility studies show slow magnetic relaxation for both complexes under applied fields.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Wei Lv, Hui-Hui Cui, Lei Chen, Yi-Quan Zhang, Xue-Tai Chen, Zhenxing Wang, Zhong-Wen Ouyang, Zi-Ling Xue
Summary: Recently, the influence of ligand choice and geometric control on the magnetic properties of mononuclear Co(II) complexes has been studied. The results show that the coordination environment plays a significant role in the magnetic relaxation behavior of the complexes.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Multidisciplinary
Shu-Yang Chen, Wei Lv, Hui-Hui Cui, Lei Chen, Yi-Quan Zhang, Xue-Tai Chen, Zhenxing Wang, Zhong-Wen Ouyang, Hong Yan, Zi-Ling Xue
Summary: Three mononuclear tetrakis(pseudohalido)-cobalt(ii) complexes have been synthesized and characterized, showing different magnetic anisotropy properties. The analysis of magnetic properties using various spectroscopic techniques confirms that these complexes are field-induced single-ion magnets.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Hui-Hui Cui, Man-Man Ding, Xiu-Du Zhang, Wei Lv, Yi-Quan Zhang, Xue-Tai Chen, Zhenxing Wang, Zhong-Wen Ouyang, Zi-Ling Xue
DALTON TRANSACTIONS
(2020)
Article
Environmental Sciences
Peter T. Pham, Roberto A. Federico-Perez, Kevin L. Fine, Laura W. Matzek, Kimberly E. Carter, Angelica M. Palomino, Zi-Ling Xue
Article
Chemistry, Inorganic & Nuclear
Hui-Hui Cui, Yi-Quan Zhang, Xue-Tai Chen, Zhenxing Wang, Zi-Ling Xue
DALTON TRANSACTIONS
(2019)
