Pentagon adjacency as a determinant of fullerene stability
Optimisation of geometries of all 40 fullerene isomers of C40, using methods from molecular mechanics and tight-binding to full ab initio SCF and DFT approaches, confirms minimisation of pentagon adjacency as a major factor in relative stability. The consensus predictions of 11 out of 12 methods are...
| Main Authors: | , , , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
1999
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