[1]顾景阳,茅若晨,江丽芝,等.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(01):66-70.
 Gu Jingyang,Mao Ruochen,Jiang Lizhi,et al.Theoretical Study on the First Hyperpolarizability of New Lithium Salt(Li-CNTs)[J].Journal of Nanjing Normal University(Natural Science Edition),2012,35(01):66-70.
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新设计的碳纳米管锂盐的第一超极化率的理论研究()
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《南京师大学报(自然科学版)》[ISSN:1001-4616/CN:32-1239/N]

卷:
第35卷
期数:
2012年01期
页码:
66-70
栏目:
化学
出版日期:
2012-03-20

文章信息/Info

Title:
Theoretical Study on the First Hyperpolarizability of New Lithium Salt(Li-CNTs)
作者:
顾景阳1茅若晨2江丽芝1朱小蕾1
( 1. 南京工业大学化学化工学院,材料化学工程国家重点实验室,江苏南京210009) ( 2. 南京理工大学材料科学与工程系,江苏南京210094)
Author(s):
Gu Jingyang1Mao Ruochen2Jiang Lizhi1Zhu Xiaolei1
1.State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering, Nanjing University of Technology,Nanjing 210009,China
关键词:
锂盐非线性光学第一超极化率密度泛函理论
Keywords:
lithium saltnon-linear opticsfirst hyperpolarizabilityDFT
分类号:
TB383.1
摘要:
利用B3LYP/6-31G(d)方法对设计的30个碳纳米管锂盐(Li-CNT)进行了结构优化和频率分析,并采用BHandHLYP/6-31G(d)方法计算了体系的第一超极化率.结果表明,锂原子掺杂的碳管具有较大的第一超极化率.当碳管径适当时,体系的第一超极化率随着管径的增加而增加.碳管的长度、极化率、电子延展广度R2和跃迁能ΔE对体系的第一超极化率β有一定的影响.另一方面,一些体系的分子第一超极化率与双能级模型吻合较好.
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.

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备注/Memo

备注/Memo:
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) .
通讯联系人:朱小蕾,博士,教授,研究方向: 分子模拟. E-mail: xlzhu@ njut. edu. cn
更新日期/Last Update: 2013-03-11