Energetics of C-20 and C-22 fullerene and near-fullerene carbon cages
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 a...
| Main Authors: | , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
1997
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