RELATIVE STABILITIES OF C-76 ISOMERS - A NUMERICAL TEST OF THE FULLERENE ISOLATED-PENTAGON RULE by Austin, S, Fowler, P, Orlandi, G, Manolopoulos, D, Zerbetto, F

“…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 D2 isomer as the structure of lowest energy for C76, confirming previous calculations and providing support for the isolated-pentagon rule. …”

STRUCTURAL MOTIFS AND THE STABILITY OF FULLERENES by Austin, S, Fowler, P, Manolopoulos, D, Orlandi, G, Zerbetto, F

“…Full geometry optimization has been performed within the semiempirical QCFF/PI model for the 1812 fullerene structural isomers of C60 formed by 12 pentagons and 20 hexagons. All are local minima on the potential energy hypersurface. …”

THE STONE-WALES MAP FOR C-60 by Austin, S, Fowler, P, Manolopoulos, D, Zerbetto, F

“…Implications of the map for the pentagon and fullerene road models of C60 formation are discussed. © 1995.…”