摘要
用半经验的 AM1方法 ,对两个氢原子在锯齿型单壁碳纳米管 ( 6 ,0 )上的加成规律进行了研究 .优化了两个氢原子在碳纳米管同一层内加成后所产生的各异构体的结构 ,计算了各加成异构体的生成热 。
The addition of two hydrogen atoms to one layer of zigzag single walled carbon nanotubes was studied by AM1 semi empirical method. The geometry of the addition isomers was optimized. The heat of formation of the addition isomers was calculated. The stability and vibration spectra of the isomers were also discussed.$$$$
出处
《南开大学学报（自然科学版）》
CAS
CSCD
北大核心
2002年第1期104-110,共7页
Acta Scientiarum Naturalium Universitatis Nankaiensis
基金
国家自然科学基金 ( 2 0 0 730 2 2 )
