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

Abstract

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

CLC Number:

O641

TrendMD:

CHENG Hong, FENG Ji-Kang, REN Ai-Min, LIU Jian-Jun, ZHANG Gang, SUN Chia-Chong. Theoretical Study of the Structure, Spectra and Nonlinear Second-optical Susceptibility of Ca@C₇₄[J]. Chem. J. Chinese Universities, 2003, 24(5): 876.

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

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