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第一性原理对NaBe_n(n=1—12)团簇最低能量结构及其电子性质的研究
First-principles study of the lowest energy structures and electronic properties of NaBe_n(n=1—12) clusters
【摘要】 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.
【Abstract】 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.
【Key words】 NaBe_n clusters; lowest-energy structures; electronic properties;
- 【文献出处】 物理学报 ,Acta Physica Sinica , 编辑部邮箱 ,2006年09期
- 【分类号】O561.1
- 【被引频次】9
- 【下载频次】185