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Spontaneous formation and stability of small GaP fullerenes

V. Tozzini·F. Buda·A. Fasolino
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Abstract

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 hetero-fullerenes formed by a compound with zincblend bulk structure. We find that GaP fullerenes up to 28 atoms have high symmetry, closed electronic shells, large HOMO-LUMO 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.

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V. Tozzini, F. Buda, A. Fasolino. 2000-10-06. Spontaneous formation and stability of small GaP fullerenes. https://doi.org/10.1103/physrevlett.85.4554

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