Electronic Properties of Carbon Nanotubes Using Density Functional Theory

被引：1

作者：

Dhiman, Shobhna ^{[1
]}

Kumar, Dheeraj ^{[2
]}

Umran, Nibras Mossa ^{[2
]}

Kumar, Ranjan ^{[2
]}

机构：

[1] Univ Technol, PEC, Dept Appl Sci, Chandigarh, India

[2] Panjab Univ, Chandigarh 160014, India

来源：

INTERNATIONAL CONFERENCE ON ADVANCES IN CONDENSED AND NANO MATERIALS (ICACNM-2011) | 2011年 / 1393卷

关键词：

Density functional theory; SIESTA; Zigzag and Arm chair carbon nanotubes; HOMO-LUMO gap;

D O I：

10.1063/1.3653757

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The electronic properties of zigzag (n,0) and armchair (n,n) single wall carbon nanotubes (SWCNTs) have been studied using ab-initio density functional theory. We investigate the effect of diameter/length on binding energy/atom and Homo-Lumo gap of zigzag SWNTs from (3,0) to (7,0) and armchair SWNTs from (3,3) to (7,7) with two ends open. B.E/atom decreases with increase in length of all the tubes leading to the stability of long tubes. Band gap decreases with increasing length of zigzag and armchair CNTs, but decrease is not monotonic. The ab-initio calculations were performed using SIESTA code using generalized gradient approximation (GGA).

引用

页数：2

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