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

被引：1

作者：

Danilenko, T. N. ^{[1
]}

Tatevosyan, M. M. ^{[2
]}

Vlasenko, V. G. ^{[2
]}

机构：

[1] Don State Tech Univ, Rostov Na Donu, Russia

[2] Southern Fed Univ, Res Inst Phys, Rostov Na Donu, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2020年 / 61卷 / 07期

关键词：

tetraethylsilane; electronic structure; photoelectron spectroscopy; density functional theory; INTERATOMIC INTERACTIONS; FEATURES;

D O I：

10.1134/S002247662007001X

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Electronic structure and interatomic interactions in Si(C2H)(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(C2H)(4), the correlation diagram of energy levels in Si(C2H)(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.

引用

页码：1001 / 1006

页数：6

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