MODELING THE TETRAETHYLSILANE ELECTRONIC STRUCTURE USING DENSITY FUNCTIONAL THEORY AND PHOTOELECTRON SPECTROSCOPY DATA

• Published in: Journal of structural chemistry Vol. 61; no. 7; pp. 1001 - 1006
• Main Authors: Danilenko, T N, Tatevosyan, M M, Vlasenko, V G
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-07-2020; Springer Nature B.V
• Subjects: Atomic; Atomic/Molecular Structure and Spectra; Chemical bonds; Chemistry; Chemistry and Materials Science; Computer simulation; Density functional theory; Electron states; Electronic structure; Electrons; Energy levels; Inorganic Chemistry; Molecular; Optical and Plasma Physics; Photoelectron spectroscopy; Photoelectrons; Physical Chemistry; Silicon; Solid State Physics; Spectrum analysis; Valence band; photoelectron spectroscopy; tetraethylsilane; electronic structure; density functional theory
• ISSN: 0022-4766; 1573-8779
• DOI: 10.1134/S002247662007001X

Electronic structure and interatomic interactions in Si(C
2
H)
4
are simulated using density functional theory and are compared with experimental photoelectron spectroscopy data. The densities of electronic states of Si and C atoms are built for the valence band of Si(C
2
H)
4
, the correlation diagram of energy levels in Si(C
2
H)
4
and C
2
H
2
is discussed. The main types of interatomic electronic interactions responsible for chemical bonding between the silicon atom and ethynyl groups are established.