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.
|Number of pages||5|
|Journal||Journal of the Chemical Society - Faraday Transactions|
|Publication status||Published - 1996 Jun 21|
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry