Quantitative density-functional study of nested fullerenes

M. Heggie, M. Terrones, B. Eggen, G. Jungnickel

Research output: Contribution to journalArticle

41 Scopus citations

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 (Formula presented) molecules and indicate that these quasispherical (Formula presented) molecules should be semiconducting with a very small gap.

Original languageEnglish (US)
Pages (from-to)13339-13342
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume57
Issue number21
DOIs
StatePublished - Jan 1 1998

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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