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

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

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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 languageEnglish
Pages (from-to)2197-2201
Number of pages5
JournalJournal of the Chemical Society - Faraday Transactions
Volume92
Issue number12
DOIs
Publication statusPublished - 1996 Jun 21

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All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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