COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5,5) AND C(5,5) NANOTUBES UNDER PRESSURE

被引：0
|
作者：
He, Kaihua [1 ,2 ]
Zheng, Guang [1 ,2 ]
Chen, Gang [1 ]
Chen, Qili [1 ]
Wan, Miao [1 ,2 ]
Ji, Guangfu [3 ]
机构：
[1] China Univ Geosci, Coll Math & Phys, Wuhan 430074, Peoples R China
[2] China Univ Geosci, Fac Earth Sci, Wuhan 430074, Peoples R China
[3] China Acad Engn Phys, Lab Shock Wave & Detonat Phys, Mianyang 621900, Peoples R China
来源：
INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2010年 / 24卷 / 24期
关键词：
Nanotube; electronic structure; density functional theory; CARBON; BN;
D O I：
10.1142/S0217979210056876
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5)is formed by applying pressure.
引用
收藏
页码：4851 / 4859
页数：9
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