We report the spontaneous formation of a GaP fullerene cage in ab initio molecular dynamics simulations starting from a bulk fragment. A systematic study of the geometric and electronic properties of neutral and ionized GaP clusters suggests the stability of heterofullerenes formed by a compound with zinc blende bulk structure. We find that GaP fullerenes up to 28 atoms have high symmetry, closed electronic shells, large highest occupied molecular orbital–lowest unoccupied molecular orbital energy gaps, and do not dissociate when ionized. We compare our results for GaP with those obtained by other groups for the corresponding BN clusters.

• Received 24 March 2000

DOI:https://doi.org/10.1103/PhysRevLett.85.4554