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- W2953013586 abstract "Model semiempirical studies using quantum consistent force field/π (QCFF/PI) and density functional tight binding (DFTB) methods show the C20 dodecahedral fullerene to have the lowest energy of all 7595 mathematically possible 20-vertex trivalent polyhedral cages by a substantial margin (estimated at 521 (QCFF/PI) or 125 (DFTB) kJ mol-1). A topological invariant based on the distribution of face sizes is used to correlate the energies and predict the best polyhedral structure for C22, which must be a nonfullerene cage. With 1 square, 10 pentagonal, and 2 hexagonal faces, this structure is verified to be more stable (by 259 (QCFF/PI), 60 (DFTB) kJ mol-1) than its nearest trivalent polyhedral rival." @default.
- W2953013586 created "2019-06-27" @default.
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- W2953013586 date "1997-10-01" @default.
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- W2953013586 title "Energetics of C20 and C22 Fullerene and Near-Fullerene Carbon Cages" @default.
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- W2953013586 doi "https://doi.org/10.1021/jp971324l" @default.
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