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.…”

Tight-binding studies of carbon nanotubes by Skidmore, K, Skidmore, Kirsty

“…No simple rule governing the stability of isolated pentagon caps is found, although the stability of (11,2) caps correlates well with the number of hexagons adjacent to just one pentagon. …”

HYPOTHETICAL ISOMERIZATIONS OF LAC82 by Manolopoulos, D, Fowler, P, Ryan, R

“…The nine isolated-pentagon fullerene isomers of C82 all interconvert in a single map under the Stone-Wales pyracylene transformation. …”

STONE-WALES PYRACYLENE TRANSFORMATIONS OF THE ISOMERS OF C84 by Fowler, P, Manolopoulos, D, Ryan, R

“…Under the Stone-Wales (pyracylene) transformation, the 24 isolated-pentagon isomers of C84 fall into two disjoint families, each containing one leapfrog closed shell, suggesting that the experimental product will consist of a mixture of two isomers.…”

ISOMERIZATIONS OF THE FULLERENES by Fowler, P, Manolopoulos, D, Ryan, R

“…The Stone-Wales (pyracylene) rearrangement is a hypothetical mechanism for interconversion of fullerene isomers, accounting for mobility of the pentagons on the surfaces of these clusters. Two versions of the transformation, involving patches of 4 and 12 rings, respectively, can be defined. …”

STRUCTURAL PROPOSALS FOR ENDOHEDRAL METAL FULLERENE COMPLEXES by Manolopoulos, D, Fowler, P

“…A systematic search of isolated-pentagon fullerence cages reveals at least one closed-shell C2- n anion for all even n in the range 70 to 90 except n = 72. …”

MOLECULAR GRAPHS, POINT GROUPS, AND FULLERENES by Manolopoulos, D, Fowler, P

“…The overall strategy is illustrated in an experimentally relevant application to the 24 distinct isolated-pentagon fullerene isomers of C84. © 1992 American Institute of Physics.…”

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.…”

POSSIBLE SYMMETRIES OF FULLERENE STRUCTURES by Fowler, P, Manolopoulos, D, Redmond, D, Ryan, R

“…Examples of each group can be found within the range C20 to C140, and isolated-pentagon fullerenes can be constructed for all 28 groups. …”

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. …”

THE HIGHER FULLERENES - A CANDIDATE FOR THE STRUCTURE OF C78 by Fowler, P, Batten, R, Manolopoulos, D

“…A systematic search reveals five C78 fullerene cages with isolated pentagons, but only one with a closed electronic shell, as predicted by Fowler's leapfrog rule. …”