Investigation of the electronic structure of diphenylsilane using the density functional theory method and X-ray emission spectroscopy
Publication type: Journal Article
Publication date: 2012-10-09
scimago Q4
wos Q3
SJR: 0.183
CiteScore: 1.4
Impact factor: 1.8
ISSN: 10637834, 10906460, 17267498
Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Abstract
The electronic structure of diphenylsilane Ph2SiH2 has been investigated using X-ray emission spectroscopy and quantum-chemical calculations in the approximation of the density functional theory. The $$ SiK_{\beta _1 } $$ X-ray emission spectrum of Ph2SiH2 has been constructed using the results of theoretical calculations. The energy structure and shape of this spectrum are in good agreement with the experiment. A comparative analysis of the results of calculations and the fine structure of the experimental $$ SiK_{\beta _1 } $$ X-ray emission spectrum of diphenylsilane has made it possible to describe in detail the specific features of the chemical interaction in this compound. The quantitative characteristics of the hybridization of atomic orbitals in the studied molecule have been obtained by analyzing the natural bonding orbitals.
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Danilenko T. N., Tatevosyan M. M., Vlasenko V. G. Investigation of the electronic structure of diphenylsilane using the density functional theory method and X-ray emission spectroscopy // Physics of the Solid State. 2012. Vol. 54. No. 10. pp. 2100-2105.
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Danilenko T. N., Tatevosyan M. M., Vlasenko V. G. Investigation of the electronic structure of diphenylsilane using the density functional theory method and X-ray emission spectroscopy // Physics of the Solid State. 2012. Vol. 54. No. 10. pp. 2100-2105.
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TY - JOUR
DO - 10.1134/s1063783412100101
UR - https://doi.org/10.1134/s1063783412100101
TI - Investigation of the electronic structure of diphenylsilane using the density functional theory method and X-ray emission spectroscopy
T2 - Physics of the Solid State
AU - Danilenko, T N
AU - Tatevosyan, M M
AU - Vlasenko, V G
PY - 2012
DA - 2012/10/09
PB - Pleiades Publishing
SP - 2100-2105
IS - 10
VL - 54
SN - 1063-7834
SN - 1090-6460
SN - 1726-7498
ER -
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BibTex (up to 50 authors)
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@article{2012_Danilenko,
author = {T N Danilenko and M M Tatevosyan and V G Vlasenko},
title = {Investigation of the electronic structure of diphenylsilane using the density functional theory method and X-ray emission spectroscopy},
journal = {Physics of the Solid State},
year = {2012},
volume = {54},
publisher = {Pleiades Publishing},
month = {oct},
url = {https://doi.org/10.1134/s1063783412100101},
number = {10},
pages = {2100--2105},
doi = {10.1134/s1063783412100101}
}
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MLA
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Danilenko, T. N., et al. “Investigation of the electronic structure of diphenylsilane using the density functional theory method and X-ray emission spectroscopy.” Physics of the Solid State, vol. 54, no. 10, Oct. 2012, pp. 2100-2105. https://doi.org/10.1134/s1063783412100101.
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