摘要
用AM1方法研究了(3,3)、(4,4)、(5,5)和(6,6)扶手椅型单壁碳纳米管(ASWCNTs)以及其氮烯环加成异构体的结构和性质,并重点讨论了这些异构体之间的转化关系.POAV分析表明,扶手椅型单壁碳纳米管的直径越大,张力就越小,π-π共轭作用也越强.
In this paper, the armchair single walled carbon nanotubes(ASWCNTs) of (3, 3),(4,4), (5,5),(6,6) and their cycloaddition derivatives(NH<ASWCNTs) were optimized using AMI method in Gaussian 94 program. The possibility of translation between these isomers was also discussed. POAV analysis suggested that, the ASWCNTs with small er diameter have stronger strain and a much weaker π-π conjugated interaction.
出处
《南开大学学报（自然科学版）》
CAS
CSCD
北大核心
2004年第2期97-101,共5页
Acta Scientiarum Naturalium Universitatis Nankaiensis
基金
国家自然科学基金资助项目(20073022)
