Preferred orientations of encapsulated C60 molecules inside single wall carbon nanotubes

• Published in: 中国物理B：英文版 no. 7; pp. 369 - 376
• Main Author: 姚震 刘然 马凤仙 路双臣 田夫波 段德芳 崔田 刘冰冰
• Format: Journal Article
• Language: English
• Published: 01.07.2013
• Subjects: C60分子; 五边形; 分子取向; 单壁碳纳米管; 取向行为; 封装; 择优取向; 管内
• ISSN: 1674-1056; 2058-3834
• DOI: 10.1088/1674-1056/22/7/076101

A systematical study of the orientational behavior of C60 molecules in single wall carbon nanotubes （SWCNTs） with different chirality and diameter has been performed by using a model of an infinite long nanotube filled with two C60 （denoted as C60-1 and C60-2） molecules. We studied the preferred orientation of the C60-1 molecule when the neighboring C60-2 molecule was fixed at the pentagon, double-bond, and hexagon orientations respectively. Our results showed that the C60-1 molecule prefers the pentagon （hexagon） orientation when the tube diameter is smaller （larger） than 1.31nm （1.36nm）. For the tube diameter in between, the preferred molecular orientation of C60-1 changes from pentagon to hexagon with the increasing tube diameter when the neighboring C60-2 molecule is fixed at the pentagon or double-bond orientation. A novel vertex orientation for the C60-1 molecule has been found when the C60-2 molecule is fixed at the hexagon orientation.