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Theoretical Study on the First Hyperpolarizability of New Lithium Salt(Li-CNTs)(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2012年01期
Page:
66-70
Research Field:
化学
Publishing date:

Info

Title:
Theoretical Study on the First Hyperpolarizability of New Lithium Salt(Li-CNTs)
Author(s):
Gu Jingyang1; Mao Ruochen2; Jiang Lizhi1; Zhu Xiaolei1
1.State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering, Nanjing University of Technology,Nanjing 210009,China
Keywords:
lithium salt; non-linear optics; first hyperpolarizability; DFT
PACS:
TB383.1
DOI:
-
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．

References:

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Last Update: 2013-03-11