【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.更多还原

【Abstract】 The geometric configuration and electronic structure of NaBe_n （n=1—12） clusters have been studied by using density functional theory （DFT）.The results show that the atomic structures of NaBe_n （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 NaBe_n （n=1—12） clusters are discussed.更多还原