An ab initio study of the C78 fullerene isomers

Add time:09/05/2019    Source:sciencedirect.com

The five possible isolated-pentagon fullerene isomers of C78 are investigated employing the Hartree—Fock self-consistent field method with minimal and double-zeta quality basis sets. Of the five structures, two have C2v symmetry (C2v(I) and C2v(II)), two others have D3h symmetry (D3h(I) and D3h(II)) and the last has D3 symmetry. Experimentally, Diederich. reported the isolation of the C2v(II) and D3 isomers of C78 formed in a ratio of ≈5:1. Kikuchi. later reported the isolation of C78 in a mixture of C2v(I), C2v(II) and D3 isomers formed in a ratio of 5:2:2, respectively. Previous theoretical studies employing qualitative methods have predicted the D3h(II) isomer as the lowest energy structure, but this isomer has not been observed experimentally. Clearly, there is no agreement between the two experiments and previous theoretical studies of C78. In this work, the predicted order of stability for the five isolated-pentagon isomers is found to be C2v(I) > C2v(II) > D3 > D3h(I) > D3h(II) seems to correlate better with Kikuchi's experimental results.

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