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化学学报
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化学学报 ›› 2004, Vol. 62 ›› Issue (4): 362-368. 上一篇    下一篇

研究论文

Ca@C72的结构、电子光谱及非线性光学性质的理论研究

程红1,2,3, 封继康1,2, 任爱民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, 长春, 130023;
    2. 吉林大学化学院, 长春, 130023;
    3. 中国人民解放军空军第二航空学院, 长春, 130022
  • 投稿日期:2003-07-11 修回日期:2003-10-07 发布日期:2014-01-26
  • 通讯作者: 封继康,E-mal:JiKangf@yahoo.com E-mail:JiKangf@yahoo.com
  • 基金资助:
    国家自然科学基金(Nos.29890210,29973010)资助项目.

Theoretical Study on the Structure, Spectra and Nonlinear Optical Susceptibility of Ca@C72

CHENG Hong1,2,3, FENG Ji-Kang1,2, REN Ai-Min1   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry;
    2. College of Chemistry, Jilin University, Changchun 130023;
    3. The Second Aeronautical University of Air Force, Chinese People’s Liberation Army, Changchun 130022
  • Received:2003-07-11 Revised:2003-10-07 Published:2014-01-26

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用密度泛函(DFT)方法(BLYP/3-21G*)研究了Ca@C72的三种异构体.用ZINDO方法对Ca@C72的电子光谱进行了计算,Ca@C72在1200～1400 nm范围内的光谱吸收是由HOMO→LUMO的跃迁引起的.其最强吸收在230 nm左右,与实验值吻合较好.同时计算了三种构型的二阶、三阶非线性光学系数,并与C72和Ca@C74进行了比较,预测Ca@C72是较好的非线性光学材料.

关键词: Ca@C72, 几何构型, 电子光谱, 二阶非线性光学系数, 三阶非线性光学系数

Three possible isomers of Ca@C72 are explored by means of density functional theory (DFT) quantum chemical calculation. The electric spectra of them are calculated by ZINDO. The results show that at 1200～1400 nm the UV-vis spectral absorption is caused by the transition of HOMO to LUMO, which is agreed with experiment. The main absorption band of them is near 230 nm, and the values of βμ and <γ> of Ca@C72 are calculated and compared with that of Ca@C74, respectively.

Key words: Ca@C72, geometry, electronic spectrum, nonlinear second-order optical susceptibility, nonlinear third-order optical susceptibility