Ca@C_(74)的结构、电子光谱及二阶非线性光学性质的理论研究  

Theoretical Study of the Structure, Spectra and Nonlinear Second-optical Susceptibility of Ca@C_(74)

作　　者：程红[1] 封继康[1] 任爱民[2] 刘建军[2] 张刚[2] 孙家锺[2] 

机构地区：[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,吉林大学化学学院长春130023 [2]吉林大学化学学院,长春130023

出　　处：《高等学校化学学报》2003年第5期876-879,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:29890210;29973010)

摘　　要：用密度泛函(DFT)方法(BLYP/3-21G)研究了Ca@C_(74)的稳定几何构型,并用ZINDO系列方法对Ca@C_(74)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@C_(74)的稳定性较C_(74)增强,碳笼向外扩展.离域范围扩大,且其光谱吸收峰较C_(74)向短波方向移动,其二阶非线性光学系数较C_(74)大大增加。The equilibrium geometry of Ca@C74 has 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@C74 are examined by using semi-empirical ZINDO methods. The results show that C74 is stable than Ca@C74, the carbon cage is enlarged, the unlocation scope is extended, the absorptions of Ca@C74 shift to the short band, and the nonlinear second-order optical susceptibility of Ca@C74 increases greatly compared with that of C74.

关 键 词：Ca@C74 结构 电子光谱 二阶非线性光学性质 二阶非线性光学系数 金属碳笼 密度泛函 

分 类 号：O635[理学—高分子化学] O641.1[理学—化学]