Boron-nitrogen analogues of the fullerenes: The isolated-square rule

P. W. Fowler; T. Heine; D. Mitchell; R. Schmidt; G. Seifert

doi:10.1039/FT9969202197

Boron-nitrogen analogues of the fullerenes: The isolated-square rule

P. W. Fowler, T. Heine, D. Mitchell, R. Schmidt, G. Seifert

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

85 Citations (Scopus)

Abstract

Trivalent polyhedra with six square and (x - 4) hexagonal faces are candidates for fully alternating (BN)_x 'inorganic fullerene' cages. Systematic density-functional tight-binding calculations for 4 ≤ x ≤ 30 show that the most stable isomer of this type will have isolated squares, whenever mathematically possible. This rule of thumb for (BN)_x cages is the counterpart of the powerful isolated-pentagon rule for the all-carbon fullerenes.

Original language	English
Pages (from-to)	2197-2201
Number of pages	5
Journal	Journal of the Chemical Society - Faraday Transactions
Volume	92
Issue number	12
DOIs	https://doi.org/10.1039/FT9969202197
Publication status	Published - 1996 Jun 21

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry

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10.1039/FT9969202197

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