Electronic structure and features of interatomic interactions in methoxysilanes HnSi(OCH3)4–n
- Autores: Tatevosyan M.1, Danilenko T.1, Vlasenko V.1
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Afiliações:
- Research Institute of Physics
- Edição: Volume 86, Nº 9 (2016)
- Páginas: 2008-2015
- Seção: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/216106
- DOI: https://doi.org/10.1134/S107036321609005X
- ID: 216106
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Resumo
The electronic structure and features of interatomic interactions in a series of methoxysilanes HnSi(OCH3)4–n (n = 3–0) were studied via density functional theory-based computer simulation and comparison of the simulated results with the photoelectron spectroscopic data. Calculations for the Si(OH)4, SiH4, H2O, and CH4 molecules were also performed in order to establish the laws governing the electronic structure formation of methoxysilanes. The distributions of the densities of electron states in the valence band and the correlation energy diagrams, supplemented by visualization of the molecular orbitals of the compounds, were constructed.
Sobre autores
M. Tatevosyan
Research Institute of Physics
Autor responsável pela correspondência
Email: mmtat@yandex.ru
Rússia, pr. Stachki 194, Rostov-on-Don, 344090
T. Danilenko
Research Institute of Physics
Email: mmtat@yandex.ru
Rússia, pr. Stachki 194, Rostov-on-Don, 344090
V. Vlasenko
Research Institute of Physics
Email: mmtat@yandex.ru
Rússia, pr. Stachki 194, Rostov-on-Don, 344090