### 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 B_{x}N_{x+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 |

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### All Science Journal Classification (ASJC) codes

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

### Cite this

*Chemical Physics Letters*,

*299*(5), 359-367. https://doi.org/10.1016/S0009-2614(98)01265-2

}

*Chemical Physics Letters*, vol. 299, no. 5, pp. 359-367. https://doi.org/10.1016/S0009-2614(98)01265-2

**Pentagonal rings and nitrogen excess in fullerene-based BN cages and nanotube caps.** / Fowler, P. W.; Rogers, K. M.; Seifert, G.; Terrones Maldonado, Mauricio; Terrones, H.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Pentagonal rings and nitrogen excess in fullerene-based BN cages and nanotube caps

AU - Fowler, P. W.

AU - Rogers, K. M.

AU - Seifert, G.

AU - Terrones Maldonado, Mauricio

AU - Terrones, H.

PY - 1999/1/16

Y1 - 1999/1/16

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0001041411&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001041411&partnerID=8YFLogxK

U2 - 10.1016/S0009-2614(98)01265-2

DO - 10.1016/S0009-2614(98)01265-2

M3 - Article

AN - SCOPUS:0001041411

VL - 299

SP - 359

EP - 367

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 5

ER -