Structural, Energetic, and Mechanical Properties of ZnSe Nanotubes

被引：20
|
作者：
Goswami, Biplab [1 ]
Pal, Sougata [1 ]
Ghosh, Chanchal [1 ]
Sarkar, Pranab [1 ]
机构：
[1] Visva Bharati Univ, Dept Chem, Santini Ketan 731235, W Bengal, India
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2009年 / 113卷 / 16期
关键词：
ELECTRONIC-STRUCTURE; ELASTIC PROPERTIES; CARBON NANOTUBES;
D O I：
10.1021/jp8102854
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We present results of our theoretical calculations on the structural, energetic, and mechanical properties of ZnSe nanotubes. We have calculated the strain energy, buckling, band gap, and Young modulus for both zigzag and armchair nanotubes and have studied their variation with tube radius. We have also studied the effect of flattening on the band gap values for both zigzag and armchair nanotubes. Our study predicts that the flattening may cause possible semiconductor to metal transition in ZnSe nanotubes.
引用
收藏
页码：6439 / 6443
页数：5
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