dorsal/arxiv
View SchemaSpontaneous formation and stability of small GaP fullerenes
| Authors | V. Tozzini, F. Buda, A. Fasolino |
|---|---|
| Categories | |
| ArXiv ID | physics/0010020 |
| URL | https://arxiv.org/abs/physics/0010020 |
| DOI | 10.1103/PhysRevLett.85.4554 |
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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"abstract": "We report the spontaneous formation of a GaP fullerene cage in ab-initio\nMolecular Dynamics simulations starting from a bulk fragment. A systematic\nstudy of the geometric and electronic properties of neutral and ionized GaP\nclusters suggests the stability of hetero-fullerenes formed by a compound with\nzincblend bulk structure. We find that GaP fullerenes up to 28 atoms have high\nsymmetry, closed electronic shells, large HOMO-LUMO energy gaps and do not\ndissociate when ionized. We compare our results for GaP with those obtained by\nother groups for the corresponding BN clusters.",
"arxiv_id": "physics/0010020",
"authors": [
"V. Tozzini",
"F. Buda",
"A. Fasolino"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1103/PhysRevLett.85.4554",
"title": "Spontaneous formation and stability of small GaP fullerenes",
"url": "https://arxiv.org/abs/physics/0010020"
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