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 | |
| Publication status | Published - 1996 Jun 21 |
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
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Fowler, P. W., Heine, T., Mitchell, D., Schmidt, R., & Seifert, G. (1996). Boron-nitrogen analogues of the fullerenes: The isolated-square rule. Journal of the Chemical Society - Faraday Transactions, 92(12), 2197-2201. https://doi.org/10.1039/FT9969202197