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
收藏
页码：98 / 102
页数：5
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