Dependence of Binding Energy on the Number of Atoms for Carbon Fullerenes

概要

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Using a molecular orbital method with non-local-density and Harris-functional approximations, the bond lengths, binding energies and HOMO-LUMO energy gaps of the carbon fullerenes C_n have been calculated on the assumption that all bond lengths in each fullerene are the same. The results are as follows. (1) The binding energies (per atom) of C_n containing hexagonal and pentagonal rings are expressed as F-A/n, where F and A are the binding energy (per atom) of an infinitely long carbon fullerene and the excess strain energy of pentagonal rings, respectively. (2) The values of A for C_n (n=24-36) are larger than those for Cn (n=60-120), because of the adjoining pentagonal rings in the former. (3) C_<60>, C_<70>, C_<100>, C_<90>, C_<32> and C_<120>, in decreasing order, have especially large HOMO-LUMO energy gaps and are expected to be less reactive.
社団法人日本物理学会の論文
1993-07-15