Theoretical Studies on the Structures and Stability of C40 Isomers

Abstract

Abstract: The Becke-3-Lee-Yang-Parr(B3LYP) method and 6-31G basis set was employed to study the equilibrium geometries and electronic structures of six kinds of C₄₀ fullerene isomers, i.e., the isomers with D_5d, T_d, D_2h, C_3v, D₂(Ⅰ) and D₂(Ⅱ) symmetries. Due to the Jahn-Teller distortion we calculated the D_2d(T_d) structure in stead of T_d strucure of C₄₀. Mealwhile, the stability order of the six kinds of C₄₀ isomers was judged from the total energies of them.According to our calculations, the stability order is D₂(Ⅰ)>D_5d>D_2d(T_d)>C_3v>D_2h>D₂(Ⅱ), which is in good agreement with Salcedo et al.′s computational result of D_5d>D₂d>D_2h at the HF/3-21G level, and is consistent with Zhang et al.′s proposal that the D₂(Ⅰ) structure of C₄₀ isomers is the most stable one. In addition, our calculated results also confirmed that the HOMo-LUMO gap is not reliable to predict the stability of fullerenes.

Key words: C₄₀, Isomers, Electronic structures, Stability

CLC Number:

O641.12

TrendMD:

LIU Gui-Xia, ZHANG Hong-Xing, SUN Chia-Chung, TANG Ao-Qing . Theoretical Studies on the Structures and Stability of C₄₀ Isomers[J]. Chem. J. Chinese Universities, 2003, 24(1): 105.

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Theoretical Studies on the Structures and Stability of C₄₀ Isomers

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