Citation: Huo Yu RAO, Zhang Gao LE. Theoretical Studies on Stabilities of C₂₆BN Isomers[J]. Chinese Chemical Letters, ;2004, 15(2): 246-249. shu

Theoretical Studies on Stabilities of C₂₆BN Isomers

Huo Yu RAO ,
Zhang Gao LE

Department of Applied Chemistry, East China Institute of Technology, Fuzhou 344000

Received Date: 2 January 2003

Fund Project: This work was supported by the Jiangxi Provincial Natural Science Foundation (No. 0120019)

The possible stable structures of substituted fullerene C₂₆BN formed on the initial C₂₈ cage with T_d symmetry have been systematically studied on UHF/3-21g level with constrained symmetry(C_s or C₁), the charge and multiplicity of all the isomers are zero and five, respectively. The geometry optimization and the vibrational frequencies analysis were performed on the same level with constrained symmetry(C_s or C₁). The results show that the most stable isomer of C₂₆BN is formed by boron and nitrogen atoms doping at 5, 2-sites.
- C₂₆BN isomers,
- ab initio,
- stability
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