小分子GaP富勒烯的自发形成及其稳定性
Spontaneous formation and stability of small GaP fullerenes
摘要：
我们报告的自发形成的GaP富勒烯笼从头分子动力学模拟从散装碎片。中性和电离的GaP团簇的几何和电子性质的系统研究表明，由zincblend块体结构的化合物形成的杂富勒烯的稳定性。我们发现最多28个原子的GaP富勒烯具有高对称性、闭合的电子壳层、大的HOMO-LUMO能隙，并且在电离时不解离。我们比较我们的结果与其他团体获得相应的BN集群的GaP。
英文摘要：
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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