Journal of Molecular Catalysis A ChemicalDavid Q,Keiji M,Yurii V G.A density functional study of geometry and electronic structures of [(SiO4)(MIII)2(OH)2W10O32]4?, M= Mo, Ru and Rh. Journal of Molecular Catalysis A Chemical . 2007...
By using the molecular-dynamics method, the relaxation procedure of nanostructured Li4SiO4 is carried out. The results show that the average mass density of the sample is slightly lower than the experimental data of the perfect crystal after relaxation process. In addition, boundary component ...
Molecular static Interface dislocations Visualization in atomistic simulations 1. Introduction Rocks are polycrystalline assemblies with properties conditioned not only by the properties of the individual crystals that compose them, but also to a large extent by the interfaces between these crystals: phase ...
in any runs where the capsule was clearly breached, no large crystals had grown and the sample remained as a powdered aggregate. In addition, the IR spectra of single crystals show evidence of molecular water that is not in the crystal
Each D atom is characterized by an irregular trifurcated hydrogen-bond geometry. The refined hydrogen-bond distances are in the ranges 2.038 (5)2.281 (6) and 2.280 (5)2.524 (6) for the two D atoms. Hydrogen-bond angles range from 83.6 (4) to 151.9 (4)掳. Results indicate that ...
The potential energy surface of the orthosilicate anion, [H3SiO4]−, an important precursor species in zeolite synthesis, has been investigated at the SCF/3–21G and SCF/6–31G∗ level of theory. Full geometry optimisation with no symmetry constraint has located four distinct minimum energy ...
Full geometry optimisation with no symmetry constraint followed by harmonic frequency analysis predicted the existence of three minimum-energy structures. Self-consistent-field (SCF) calculations using diffuse functions were also performed in order to assess the importance of such functions for an adequate...