Pentagonal rings and nitrogen excess in fullerene-based BN cages and nanotube caps

P. W. Fowler, K. M. Rogers, G. Seifert, Mauricio Terrones Maldonado, H. Terrones

Research output: Contribution to journalArticle

127 Scopus citations

Abstract

Classical fullerene polyhedra are considered as candidates for boron-nitrogen cages. Simple arguments show that nitrogen-rich, fullerene-like cages with the general formula BxNx+4 can be constructed to have just six N-N bonds, with full B,N alternation in all hexagonal rings. Systematic density-functional tight-binding calculations indicate special stability for such cages when they contain six isolated pentagon pairs. Closure of BN nanotubes with three isolated pentagon pairs gives an alternative to the usual explanation of their observed flat tips in terms of square rings. Inclusion in polyhedra of various combinations of squares, pentagon-pentagon and pentagon-heptagon pairs would lead to BN cages and shells where nitrogen excess correlates with sphericity.

Original languageEnglish (US)
Pages (from-to)359-367
Number of pages9
JournalChemical Physics Letters
Volume299
Issue number5
DOIs
StatePublished - Jan 16 1999

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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