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 |
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Pages (from-to) | 2197-2201 |
Number of pages | 5 |
Journal | Journal of the Chemical Society - Faraday Transactions |
Volume | 92 |
Issue number | 12 |
DOIs | |
Publication status | Published - 1996 Jun 21 |
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry