南京师大学报（自然科学版）2012，Vol.35Issue(1)：66-70,5.
新设计的碳纳米管锂盐的第一超极化率的理论研究
Theoretical Study on the First Hyperpolarizability of New Lithium Salt (Li-CNTs)
摘要
Abstract
The geometries of 30 lithium salts (Li-CNTs) are optimized at the B3LYP/6-31G( d) level and frequency analysis confirms that the optimized structures are stable. Then, the first hyperpolarizabilities of these structures are calculated at the BHandHLYP/6-31G(d) level of theory. The results demonstrate that lithium-doped carbon tubes have large first hyperpolarizability. For suitable tube diameter, the first hyperpolarizabilities increase with the increasing of tube diameter. Also, the length of CNTs, the polarizabilities α, electronic spatial extent R2 , and transition energy have some influence on the first hyperpolarizability. On the other hand, the first hyperpolarizabilities of some systems satisfy two-level model very well.关键词
锂盐/非线性光学/第一超极化率/密度泛函理论Key words
lithium salt/non-linear optics/first hyperpolarizability/DFT分类
化学化工引用本文复制引用
顾景阳,茅若晨,江丽芝,朱小蕾..新设计的碳纳米管锂盐的第一超极化率的理论研究[J].南京师大学报（自然科学版）,2012,35(1):66-70,5.基金项目
江苏省科技厅自然科学基金(BK2008372)、国家自然科学基金(20706029,20876073). （BK2008372）
