Theoretical Investigation of Structure and Properties of Ge@C82

doi:10.3969/j.issn.0251-0790.2012.06.023

Abstract

Abstract: The structures and properties of Ge@C₈₂ were investigated via the density functional theory(DFT) method. The results show that the carbon cage is enlarged and germanium atom shift slightly from the cage center due to encapsulation. The triplet C₂Ge@C₈₂ has the lowest energy. The natural population analysis shows that the electron transfer between C₂C₈₂ and Ge is not evident, and its structure can be represented as C₂Ge@C₈₂. The IR spectrum analysis of C₂C₈₂ and C₂Ge@C₈₂ indicates that the absorption peak of C₂Ge@C₈₂ becomes acute in the range of 1100-1200 cm^-1.

Key words: Ge@C₈₂, Electronic structure, Electronic property, Density functional theory

CLC Number:

O641

TrendMD:

HONG Bo, JIN Dong-Ri, LI Yun, MA Ya-Juan, LU Min, LI Xia, ZHANG Hao-Hao, SUN Yu. Theoretical Investigation of Structure and Properties of Ge@C₈₂[J]. Chem. J. Chinese Universities, 2012, 33(06): 1259.

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Theoretical Investigation of Structure and Properties of Ge@C₈₂

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