Structure and NLO Properties of Uncork single wall Carbon Nanotubes with Finite length

摘要：

A series of length-limited carbon nanotube with both end openings（n,0）(n=5--10) were designed by ChemSketch10.0. The electronic structure of title molecules was calculated by using semi-empirical AM1 method. The first, second and third order polarizabilities of the title molecules were calculated by using FF(Finite Field)/AM1 method. The result shows that those with N=3 has better second and third order optical capabilities, which can serve as potential nonlinear optical materials. Moreover, the energy gap between HOMO and LUMO for title molecules was found to surge from odd to even n as the tube diameter increases, and decrease with the increasing of tube length.

关键词： carbon nanotube electronic structure nonlinear optics polarizability

作者: 郭飞燕 孙振范 李建伟

作者单位: 海南师范大学化学系,571158,海口

会议类型: 国际会议

会议名称: 第六届中国国际纳米科技研讨会

会议地点: 成都

会议语种:英文

在线出版日期: 2007-11-19（万方平台首次上网日期，不代表论文的发表时间）