Structural and electronic properties of the TiC nanotubes: Density functional-based tight binding calculations

被引：21

作者：

Enyashin, AN ^{[1
]}

Ivanovskii, AL ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Solid State Chem, Ural Div, Ekaterinburg 620219, Russia

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2005年 / 30卷 / 1-2期

基金：

俄罗斯基础研究基金会;

关键词：

titanium carbide; nanotubes; electronic properties; density functional theory;

D O I：

10.1016/j.physe.2005.08.004

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Atomic models of the hypothetical single- and multi-walled cylindrical- and prismatic-like TiC nanotubes have been constructed and their Structural and electronic properties have been studied by means of density functional-based tight binding (DFTB) method. The electronic bands, densities of states and binding energies are analyzed as a function of the TiC tubes sizes. Our calculations showed that TiC nanotubes are semiconducting, in contrary to the metallic-like crystalline TiC, and the hand gaps tend to vanish as the number of tube walls increase. (c) 2005 Elsevier BN. All rights reserved.

引用

页码：164 / 168

页数：5

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