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 language | English (US) |
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Pages (from-to) | 359-367 |
Number of pages | 9 |
Journal | Chemical Physics Letters |
Volume | 299 |
Issue number | 5 |
DOIs | |
State | Published - Jan 16 1999 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry