Pentagon adjacency as a determinant of fullerene stability by Albertazzi, E, Domene, C, Fowler, P, Heine, T, Seifert, G, Van Alsenoy, C, Zerbetto, F

“…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. …”

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. …”

ENERGETICS AND ISOMERIZATION PATHWAYS OF A LOWER FULLERENE - THE STONE-WALES MAP FOR C-40 by Fowler, P, Manolopoulos, D, Orlandi, G, Zerbetto, F

“…Graph-theoretical and semi-empirical quantum-chemical results are combined to give a picture of the energetics and isomerisations of a typical lower fullerene, C40. 38 of the 40 distinct fullerene isomers of C40 are connected by Stone-Wales (pyracylene) transformations; the isomer of lowest total energy (as calculated by the QCFF/PI method) has the smallest number of fused pentagon pairs, and elimination of pentagon adjacencies by successive pyracylene rearrangements takes all other connected C40 fullerenes downhill to the optimal isomer.…”

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.…”

Energetics of fullerenes with four-membered rings by Fowler, P, Heine, T, Manolopoulos, D, Mitchell, D, Orlandi, G, Schmidt, R, Seifert, G, Zerbetto, F

“…The energetic cost of introducing square faces to fullerenes with adjacent pentagons is investigated theoretically. Relative energies of all 1735 hypothetical C40 cages that can be assembled from square, pentagonal, and hexagonal faces are calculated within two independent semiempirical models. …”

Energetics of C-20 and C-22 fullerene and near-fullerene carbon cages by Domene, M, Fowler, P, Mitchell, D, Seifert, G, Zerbetto, F

“…A topological inavriant based on the distribution of face sizes is used to correlate the energies and predict the best polyhedral structure for C22, which must be 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.…”