Quantum-chemical modelling of nanotubes of titanium silicocarbides Ti2SiC, Ti3SiC2, and Ti4SiC3

被引：3

作者：

Enyashin, A. N. ^{[1
]}

Ivanovskii, A. L. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Solid State Chem, Urals Branch, Ekaterinburg 620990, Russia

来源：

THEORETICAL AND EXPERIMENTAL CHEMISTRY | 2009年 / 45卷 / 02期

关键词：

Ti2SiC; Ti3SiC2; Ti4SiC3; nanotubes; modelling; atomic structure; electronic structure; PRECISE SEMICONDUCTOR NANOTUBES;

D O I：

10.1007/s11237-009-9077-6

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Atomic models are proposed for nanotubes of the titanium silicocarbides Ti2SiC, Ti3SiC2, and Ti4SiC3, and their electronic structure and interatomic interactions are investigated by the density functional tight-binding method (DFTB) in comparison with the corresponding crystalline phases.

引用

页码：98 / 102

页数：5

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