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.
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.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第9期4548-4552,共5页
Acta Physica Sinica
基金
国家自然科学基金(批准号:10174086)资助的课题.~~
关键词
NaBen团簇
最低能量结构
电子性质
NaBen clusters, lowest-energy structures, electronic properties
