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    题名: Calculations on Heterofullerenes: C24N4, C36N4 and C52N4
    其它题名: C24N4, C36N, C52N4之理論計算
    作者: 王伯昌;Wang, Bo-cheng;余良杰;Yu, Liang-Jye;王文竹;Wang, Wen-jwu
    贡献者: 淡江大學化學學系
    关键词: Heterofullerenes;Fullerenes;C24N4, C36N4, C52N4
    日期: 1993-12
    上传时间: 2009-12-01
    出版者: 臺北市:中國化學會
    摘要: According to geometrical considerations, a method is devised to show a geometric relationship between the tetrahedron and the small heterofullerenes below C60: C24N4, C36N4 and C52N4 all of which belong to the Td point group. These simple geometric relationships also allow us to predict the possible structures of heterofullerenes consisting of more than sixty carbons with the Td symmetry. The number of hexagonal faces (besides the 12 pentagonal faces), vertices and edges of these heterofullerenes are obtained by applying Euler's theorem. Calculated by means of molecular mechanics MM2(87), the minimum energy structure, the bond lengths, the bond angles and the torsion angles for such heterofullerenes were generated. The simple Hückel MO calculations are used to determine the HOMO, LUMO and the energy gap between HOMO and LUMO of C24N4 and C36N4 heterofullerenes. The heats of formation of C28 and C40, C24N4 and C36N4 were calculated according to the MNDO method. The ionization energies, die Δϵ (LUMO-HOMO) and the resonance energies were investigated with semiempirical MNDO methods for comparison with the stabilities of C28, C24N4 and C28H4. The kinetic and thermodynamic stabilities of such tetrahedral derivatives of heterofullerenes were predicted based on the energy gaps and heats of formation.
    關聯: 中國化學會會誌 40(6),頁 497-502
    DOI: 10.1002/jccs.199300080
    显示于类别:[化學學系暨研究所] 期刊論文

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