Article
Chemistry, Physical
Rui Wei, Jingwen Hu, Xiuting Chen, Yu Gong
Summary: The oxo-sulfido molybdenum/tungsten difluorides Mo(O)(S)F-2 and W(O)(S)F-2 were prepared in cryogenic matrices via reactions of laser-ablated metal atoms and SOF2. Their structures and bond angles were found to be stable based on infrared spectroscopy and density functional calculations in this study.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Guohai Deng, Yan Lu, Tony Stueker, Sebastian Riedel
Summary: Pd and Pt atoms react with NF3 to form N-coordination M(NF3) complexes in solid neon and argon matrices. Upon blue LED light irradiation, the M(NF3) complexes isomerize to more stable FNMF2 isomers by experiencing fluorine migration. These products are characterized using infrared absorption spectroscopy and theoretical frequency calculations with isotopic substitutions. The electronic structure analysis shows that the bonding between metal and NF3 involves s donation from NF3's HOMO to the empty metal d(z)(2) orbital and p back-donation from metal d(xz/yz) orbitals to NF3's LUMO, stabilizing the metal-ligand bond and destabilizing the ligand N-F bond. In FNMF2, the FN ligand is doubly bonded to the metal and has imido character.
Article
Materials Science, Ceramics
Laiyuan Ao, Jie Li, Ying Tang, Weishuang Fang, Laijun Liu, Yihua Sun, Liang Fang
Summary: Ba2MGa11O20 ceramics (BBG and BLG) with monoclinic space group I2/m were prepared and exhibited good microwave dielectric properties at different sintering temperatures. BBG ceramic showed low dielectric constant and negative temperature coefficient, while BLG ceramic had higher dielectric constant and temperature coefficient closer to zero.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Multidisciplinary
Chong Wang, Chang-Yi Tian, Ya Zhao, Shuai Jiang, Tiantong Wang, Huijun Zheng, Wenhui Yan, Gang Li, Hua Xie, Jun Li, Han-Shi Hu, Xueming Yang, Ling Jiang
Summary: In this study, the infrared-vacuum ultraviolet (IR-VUV) spectroscopic identification of highly-coordinated carbonyl compounds, Sc(CO)(7) and TM(CO)(8) (TM=Y, La), was reported. The structures of Sc(CO)(7) and TM(CO)(8) were determined to be C-2v and D-4h, respectively. The formation of Sc(CO)(7) and TM(CO)(8) (TM=Y, La) in the gas phase was found to be thermodynamically exothermic and kinetically facile. This research provides new insights into the design and chemical control of compounds with unique structures and properties.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Frederik Bader, Sebastian Riedel, Helmut Beckers, Carsten Mueller, Jean Christophe Tremblay, Beate Paulus
Summary: This paper explores the interaction between rare gas matrices and trifluoride guest anions through theoretical modeling, shedding light on the origin of observed matrix effects. The study reveals the structural variability in hosting trifluoride in neon and argon matrices, highlighting the importance of theoretical modeling to complement experimental observations.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
C. Mendez-Barrientos, F. G. Pena Lecona, J. G. Rodriguez-Zavala
Summary: In this study, the properties and structures of metallofullerenes M@C-2 nu(9)-C-82 (Adamantylidene) (M = La, Y, Sc) were elucidated through theoretical calculations and comparison with experimental data.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Physics, Condensed Matter
Aysenur Gencer, Abdullah Candan, Aytac Erkisi
Summary: The M2Pt2O7 (M = Sc, Y, and La) pyrochlores were investigated using two methods based on Density Functional Theory, showing thermodynamic stability, semiconductor properties, and mechanical stability. These materials may have potential applications in electronic devices due to their suitable band gaps and large absorption coefficients.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Chemistry, Multidisciplinary
G. Tamas Gal, Nora May, Laszlo Trif, Judith Mihaly, Petra Bombicz
Summary: This study reported the crystal structure of clopamide drug and its copper (II) complexes. By growing single crystals and analyzing molecular arrangements, the authors revealed the structural landscape of different polymorphs and solvatomorphs. The systematic comparison of crystal arrangements contributes to a better understanding of structure-directing effects and provides strategies to control molecular self-assembly.
Article
Chemistry, Physical
Lan-Xin Qin, Hui-Fang Li, Bo-Wen Xiao, Jia-Ming Zhang, Jin-Kun Zeng, Xun-Jie Mei, Yong-Hang Zhang, Hao Zheng, Huai-Qian Wang
Summary: This study investigates the geometries, electronic, and magnetic properties of rare-earth (RE) metal atom-doped Ge clusters using density functional theory calculations. The results show similar pentagonal bipyramid structures for all REGe6 clusters, with electron transfer from the RE atom to germanium atoms. The magnetic moments increase monotonically with the increase of the RE atom, and the clusters exhibit strong aromaticity.
Article
Materials Science, Multidisciplinary
Duo Wang, Monirul Shaikh, Saurabh Ghosh, Biplab Sanyal
Summary: This study investigates the properties of a series of ferrimagnetic compounds ACu(3)Fe(2)Re(2)O(12) using density functional theory and Monte Carlo simulations, finding that compounds with A(2+) ions exhibit high Curie temperatures, with even higher Tc for compounds with A(3+) substitution. The antiferromagnetic exchange couplings between Re and Cu, as well as Re and Fe, are found to be responsible for the very high Curie temperature. Additionally, electron doping in bands around the Fermi level dominated by Re ions strengthens the exchange interactions, leading to an increase in the critical temperature.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Ceramics
R. A. Shishkin, O. G. Reznitskikh, A. Yu Suntsov, V. L. Kozhevnikov
Summary: Lightly doped strontium cerates maintain a stable structure even at high temperatures and have potential as thermal barrier coating materials. The choice of doping element affects the corrosion resistance and stability of the material. Tin-doped derivatives are unstable due to leaching, while doping with large atoms leads to decreased corrosion resistance. SrCe0.95Y0.05O3 stands out due to its small grain size, porosity, optimized thermal expansion, chemical stability, and high hardness.
CERAMICS INTERNATIONAL
(2022)
Article
Materials Science, Multidisciplinary
Mohammed El Amine Monir, Zohra Bahnes, Houaria Riane, Amel Laref, Hadj Baltach
Summary: The study conducted first principle calculations on the structural, electronic structure, and magnetic properties of Ruddlesden-Popper Nd2MO4 (M = Sc and Y) compounds, revealing them to be half-metallic materials with reduced magnetic moment on Nd and small magnetic moments on nonmagnetic O1 and O2 sites.
RESULTS IN PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Ying Sun, Yanchao Wang, Xin Zhong, Yu Xie, Hanyu Liu
Summary: Compressed clathrate superhydrides are promising candidates for room-temperature superconductors. Recent studies have identified several ternary superhydrides with high-temperature superconductivity.
Article
Chemistry, Inorganic & Nuclear
Toni Eskelinen, Stefan Buss, Stanislav K. Petrovskii, Elena Grachova, Maren Krause, Lukas Kletsch, Axel Klein, Cristian A. Strassert, Igor O. Koshevoy, Pipsa Hirva
Summary: The study synthesized and studied a series of cyclometalated complexes with an organometallic ligand of the group 10 metals (Ni, Pd, and Pt). Through combined experimental and computational approaches, the complexes were characterized in crystallography, showing dimer formation in the solid state with short metal-metal contacts. The computational models addressed both monomeric and dimeric entities, investigating their geometries, excited states, and electronic transitions.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Alexander N. Selikhov, Polina Pechenkina, Anton Cherkasov, Yulia Nelyubina, Tatyana A. Kovylina, Alexander A. Trifonov
Summary: This article reports the synthesis of a series of new half-sandwich bis(alkyl) rare-earth metal complexes and finds that some of these compounds show excellent catalytic activity in α-olefin polymerization reactions and olefin hydrogenation reactions.
DALTON TRANSACTIONS
(2022)
