Ab Initio Study of C40, Nb@C40+ and La@C40+

Abstract

Abstract: The geometric configuration and electronic structure of C₄₀, Nb@C₄₀⁺ and La@C₄₀⁺were studied by using quantum chemical ab initio method.The most stable configurat1on of C₄₀ was found to possess D₂ symmetry. Nb and La atoms of Nb@C₄₀⁺ and La@C₄₀⁺ were insidethe C₄₀ cage, forming endohedral metallofullerenes. Binding energy of C₄₀, was larger thanthose of M@C₄₀⁺(M=Nb, La).

Key words: C₄₀, Nb@C₄₀⁺, La@C₄₀⁺, Geometric configuration, Electronic structure

CLC Number:

O641.12

TrendMD:

GE Mao-Fa, FENG Ji-Kang, TIAN Wei-Quan, SUN Chia-Chong. Ab Initio Study of C₄₀, Nb@C₄₀⁺ and La@C₄₀⁺[J]. Chem. J. Chinese Universities, 1997, 18(12): 2023.

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Ab Initio Study of C₄₀, Nb@C₄₀⁺ and La@C₄₀⁺

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