We report the spontaneous formation of a GaP fullerene cage in nb 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 these obtained by other groups for the corresponding BN clusters.
Spontaneous formation and stability of small GaP fullerenes
2000
Abstract
We report the spontaneous formation of a GaP fullerene cage in nb 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 these obtained by other groups for the corresponding BN clusters.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
