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中国物理学会期刊

第一性原理对NaBen(n=1—12)团簇最低能量结构及其电子性质的研究

CSTR: 32037.14.aps.55.4548

First-principles study of the lowest energy structures and electronic properties of NaBen (n=1—12) clusters

CSTR: 32037.14.aps.55.4548
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  • 从第一性原理出发对NaBen(n=1—12)团簇的最低能量结构和电子性质进行了研究.结果表明,掺杂原子(Na)导致主团簇Ben的几何结构发生显著变化;出现了共价键和金属键的成键特性;Na-Be最近邻间距和能隙随着团簇尺寸的增加出现了振荡;n=4是团簇的幻数.

     

    The geometric configuration and electronic structure of NaBen (n=1—12) clusters have been studied by using density functional theory (DFT).The results show that the atomic structures of NaBen (n=1—12) clusters are significantly different from the host geometries; the nearest inter-atomic distances of Na-Be and the energy gaps (HOMO-LUMO) oscillate with increasing size. It is found that at size n=4, 6 and 9, the clusters are more stable than neighboring ones, especially the NaBe4 cluster. Also, the evolution with increasing size for the electronic properties of NaBen (n=1—12) clusters are discussed.

     

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