Spontaneous formation and stability of small GaP fullerenes
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.
Tozzini
V
Istituto Nazionale per la Fisica della Materia and Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy.
Buda
F
Fasolino
A