高等学校化学学报

高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (5): 876.

• 论文 • 上一篇    下一篇

Ca@C74的结构、电子光谱及二阶非线性光学性质的理论研究

程红1,2, 封继康1,2, 任爱民1, 刘建军1, 张刚1, 孙家锺1   

  1. 1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室;
    2. 吉林大学化学学院, 长春 130023
  • 收稿日期:2002-03-27 出版日期:2003-05-24 发布日期:2003-05-24
  • 通讯作者: 封继康(1939年出生),男,教授,博士生导师,从事量子化学研究.E-mail:jikangf@yahoo.com E-mail:jikangf@yahoo.com
  • 基金资助:

    国家自然科学基金(批准号:29890210,29973010)

Theoretical Study of the Structure, Spectra and Nonlinear Second-optical Susceptibility of Ca@C74

CHENG Hong1,2, FENG Ji-Kang1,2, REN Ai-Min1, LIU Jian-Jun1, ZHANG Gang1, SUN Chia-Chong1   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry;
    2. College of Chemistry, Jilin University, Changchun 130023, China
  • Received:2002-03-27 Online:2003-05-24 Published:2003-05-24

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摘要： 用密度泛函(DFT)方法(BLYP/3-21G)研究了Ca@C74的稳定几何构型,并用ZINDO系列方法对Ca@C74的电子光谱及二阶非线性光学系数进行了理论计算研究,结果表明,Ca@C74的稳定性较C74增强,碳笼向外扩展.离域范围扩大,且其光谱吸收峰较C74向短波方向移动,其二阶非线性光学系数较C74大大增加.

关键词: Ca@C74, 几何构型, 电子光谱, 二阶非线性光学系数

Abstract: The equilibrium geometry of Ca@C74has been studied by density functional theory (DFT) and the BLYP method at 3-21G*level. The UV-Vis spectrum and the nonlinear second-optical susceptibility of Ca@C74are examined by using semi-empirical ZINDO methods. The results show that C74is stable than Ca@C74, the carbon cage is enlarged, the unlocation scope is extended, the absorptions of Ca@C74shift to the short band, and the nonlinear second-order optical susceptibility of Ca@C74increases greatly compared with that of C74.

Key words: Ca@C74, Geometry structure, Electronic spectrum, Nonlinear second-order optical suscepti- bility

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