Physical Review B, 57(21), 13339-13342 (1998)

Quantitative density-functional study of nested fullerenes

M. I. Heggie (a), M. Terrones (a), B. R. Eggen (a), G. Jungnickel (b), R. Jones (c), C. D. Latham (c), P. R. Briddon (d), H. Terrones (e)

(a) School of Chemistry and Molecular Sciences, University of Sussex at Brighton, Falmer, BN1 9QJ, United Kingdom

(b) Institut für Physik, Theoretische Physik III, Technische Universität, D-01079 Chemnitz, Germany

(c) Department of Physics, University of Exeter, Exeter, EX4 4QL, United Kingdom

(d) Department of Physics, University of Newcastle, Newcastle, NE1 7RU, United Kingdom

(e) Instituto de Física, Apartado Postal 20-364, México 01000, Mexico

(Received 3rd December 1997)

Abstract

Local density-functional total-energy calculations reveal a model for quasispherical nested fullerenes that corresponds to a local minimum on the carbon energy surface and involves a change in ring statistics.  The model scales well with fullerene size, is consistent with a recent sputtering mechanism for their formation, and simulated high-resolution TEM images coincide with experimental observations.  The calculations yield interlayer energies in the 11-15 meV/atom range for two C₈₄₀ molecules and indicate that these quasispherical C₈₄₀ molecules should be semiconducting with a very small gap.

PACS: 71.20.Tx, 71.15.Mb

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