Theoretical studies of C_(36) encapsulated in zigzag single-wall carbon nanotubes  

作　　者：YANG Baohua WANG Yang HUANG Yuanhe 

机构地区：[1]Department of Chemistry, Beijing Normal University, Beijing 100875,China

出　　处：《Chinese Science Bulletin》2006年第1期25-30,共6页

基　　金：supported by the National Natural Science Foundation of China(Grant No.20373008);the Major State Basic Research Development Programs(Grant No.2002CB613406).

摘　　要：The one-dimensional hybrid structures of C36 encapsulated in zigzag single-wall carbon nanotubes (C36@(n,0)) have been investigated using ab initio self-consistent-field crystal orbital method based on the density functional theory. The research focuses on the change of geometric and band struc- tures for the nanotubes upon C36 encapsulation. The obtained results show that the introduction of C36 can modify the electronic properties of CNT. The diameter of carbon nanotube plays an important role in the geometric and electronic properties of the peapod structures.The one-dimensional hybrid structures of C36 encapsulated in zigzag single-wall carbon nanotubes （C36@（n,0）） have been investigated using ab initio self-consistent-field crystal orbital method based on the density functional theory. The research focuses on the change of geometric and band structures for the nanotubes upon C36 encapsulation. The obtained results show that the introduction of C36 can modify the electronic properties of CNT. The diameter of carbon nanotube plays an important role in the geometric and electronic properties of the peapod structures.

关 键 词：碳纳米管 理论研究 制备 密度功能理论 

分 类 号：TB383[一般工业技术—材料科学与工程]