RELATIVE STABILITIES OF C-76 ISOMERS - A NUMERICAL TEST OF THE FULLERENE ISOLATED-PENTAGON RULE
C76 has 19151 possible fullerene structural isomers of which up to 55 are compatible with the experimental 19-line 13C NMR spectrum, but only two have isolated pentagons. Calculations of the relative energies of all 55 candidates within the semi-empirical QCFF/PI model pick out the isolated-pentagon...
| Glavni autori: | , , , , |
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| Format: | Journal article |
| Izdano: |
1994
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