The titanate and stannate pyrochlore-type oxides have been investigated because of their potential applications in different fields. Pyrochlore-type oxides exhibit a wide variety of properties such as fast ionic conduction, resistance to radiation induced structural damage, and ferro- and antiferro-magnetism. These properties mainly depend on the metal-oxygen bonding interactions and electronic structure of the materials, both of which can change with composition. The Gd2Ti(2-x)Sn(x)O7 (0 ≤ x ≤ 2) system was synthesized by the ceramic method and investigated by X-ray absorption near edge spectroscopy (XANES), which allows for the examination of the effect of substitution on bonding and the electronic structure of materials. Examination of metal K- and L3-edge XANES spectra from the Gd2Ti(2-x)Sn(x)O7 system allowed for the elucidation of how the metal-oxygen bond covalency effects the electronic structure of these materials with increasing Sn content. The ionic character of the Ti-O and Gd-O bonds increases while the Sn-O bond becomes more covalent as x increases in the formula, and resulted in changes in energy and/or line shape of the spectra. This study shows that the bonding interactions between metal and oxygen vary strongly with composition, which may affect the fast ionic conduction and resistance to radiation induced structural damage that has been previously reported for these materials. It was also observed in this study that the intensity of the intersite-hybrid peaks found in the pre-edge region of the Ti K-edge XANES spectra resulting from excitations of 1s electrons into next-nearest neighbour Ti 3d states decreased significantly with increasing Sn incorporation.
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J Chem Inf Model
January 2025
Key Laboratory for Photonic and Electronic Bandgap Materials, Ministry of Education, College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin 150025, China.
Tryptophan participates in important life activities and is involved in various metabolic processes. The indole and aromatic binuclear ring structure in tryptophan can engage in diverse interactions, including π-π, π-alkyl, hydrogen bonding, cation-π, and CH-π interactions with other side chains and protein targets. These interactions offer extensive opportunities for drug development.
View Article and Find Full Text PDFChemistry
January 2025
University of Hyderabad School of Chemistry, School of Chemistry, School of Chemistry, University of Hyderabad, 500046, Hyderabad, INDIA.
The amorphous/crystalline (A/C) assembly in molecular solids has a direct bearing on their attributes and applications, including mechanical, pharmaceutical, electronic and photophysical. A systematic analysis of the molecular features and interactions that determine the predilection towards the A, C or bi-stable A-C states is critical. This fundamental problem is addressed through an exhaustive investigation of a large family of alkoxyalkyl diaminodicyanoquinodimethanes (ROR'-DADQs); enhancement of their fluorescence from the solution, to the A, to the C state serves as an excellent signature of the phase preference and temporal stability.
View Article and Find Full Text PDFNano Lett
January 2025
Institute of Future Technology, Southwest Jiaotong University, Chengdu 610031, China.
Building insights into the structure-performance relationship of catalysts has been emphasized recently. However, it remains a challenge due to catalysts' various and complex structures, especially the easily overlooked influence of the support material. Here, we reveal the crucial influences of boron introduction on synthesizing 3D carbon nanotube monoliths with embedded multistate Co metals, i.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry, Rice University, Houston, Texas 77005-1892, United States.
Generalized Hartree-Fock (GHF) is a long-established electronic structure method that can lower the energy (compared to spin-restricted variants) by breaking physical wave function symmetries, namely and . After an exposition of GHF theory, we assess the use of GHF trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC-G) calculations of strongly correlated molecular systems including symmetrically stretched hydrogen rings, carbon dioxide, and dioxygen. Imaginary time propagation is able to restore symmetry and yields energies of comparable or better accuracy than CCSD(T) with unrestricted HF and GHF references, and consistently smooth dissociation curves─a remarkable result given the relative scalability of ph-AFQMC-G to larger system sizes.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Institute of Soft-matter and Advanced Functional Materials, Gansu Province Carbon New Material Industry Technology Center, School of Materials and Energy, Lanzhou University, Lanzhou 730000, China.
Hexagonal boron nitride (h-BN), with excellent thermal conductivity and insulation capability, has garnered significant attention in the field of electronic thermal management. However, the thermal conductivity of the h-BN-enhanced polymer composite material is far from that expected because of the insurmountable interfacial thermal resistance. In order to realize the high thermal conductivity of polymer composite thermal interface materials, herein, an in situ exfoliation method has been employed to prepare a boron nitride nanosheet-graphene (BNNS-Gr) hybrid filler.
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