College of Chemistry, Beijing Normal University, Beijing 100875, People's Republic of China.
J Phys Condens Matter. 2012 May 9;24(18):185302. doi: 10.1088/0953-8984/24/18/185302. Epub 2012 Apr 5.
This paper presents ab initio self-consistent field crystal orbital calculations on the structures, stabilities, elastic and electronic properties of the double-wall nanotubes made of SiO(2) nanotubes encapsulated inside zigzag carbon nanotubes based on density functional theory. It is found that formation of the combined systems is energetically favorable when the nearest distance between the two constituents is in the area of the van der Waals effect. The obtained band structures show that all the combined systems are semiconductors with nonzero energy gaps. Based on the deformation potential theory and effective mass approximation, the mobilities of charge carriers are calculated to be in the range of 10(2)-10(4) cm(2) V(-1) s(-1), the same order of magnitude as those of the corresponding zigzag carbon nanotubes. The Young's moduli are also calculated for the combined systems.
本文采用从头算自洽场晶体轨道方法，基于密度泛函理论研究了由内包锯齿型碳纳米管的二氧化硅纳米管组成的双层碳纳米管的结构、稳定性、弹性和电子性质。研究发现，当两个组成部分之间的最近距离处于范德华效应范围内时，形成组合体系在能量上是有利的。所得到的能带结构表明，所有组合体系都是具有非零能隙的半导体。基于变形势理论和有效质量近似，计算了载流子的迁移率，范围在 10(2)-10(4) cm(2) V(-1) s(-1)，与相应的锯齿型碳纳米管处于同一数量级。还计算了组合体系的杨氏模量。
