Preferred orientations of encapsulated C_(60) molecules inside single wall carbon nanotubes  

作　　者：姚震 刘然 马凤仙 路双臣 田夫波 段德芳 崔田 刘冰冰 

机构地区：[1]State Key Laboratory of Superhard Materials,Jilin University

出　　处：《Chinese Physics B》2013年第7期369-376,共8页中国物理B（英文版）

基　　金：the National Basic Research Program of China(Grant No.2011CB808200);the National Natural Science Foundation of China(Grant Nos.10979001,51025206,51032001,and 21073071);the Cheung Kong Scholars Programme of China

摘　　要：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.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.

关 键 词：peapod C60 NANOTUBE orientation 

分 类 号：TB383.1[一般工业技术—材料科学与工程]