Citation: Huo Yu RAO, Zhang Gao LE. Theoretical Studies on Stabilities of C26BN Isomers[J]. Chinese Chemical Letters, ;2004, 15(2): 246-249.
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The possible stable structures of substituted fullerene C26BN formed on the initial C28 cage with Td symmetry have been systematically studied on UHF/3-21g level with constrained symmetry(Cs 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(Cs or C1). The results show that the most stable isomer of C26BN is formed by boron and nitrogen atoms doping at 5, 2-sites.
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Keywords:
- C26BN isomers,
- ab initio,
- stability
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