摘要
利用密度泛函理论研究了Al12N和Al12B团簇的原子结构和电子性质,通过各种异构体的比较,发现两种掺杂团簇的最低能量结构都是完好的二十面体(Ih)结构,N(B)原子占据在二十面体的中心.高对称性团簇形成稀疏离散的电子态密度和大的电子能隙.在Al-N之间发生较大的电荷转移.因此我们建议把Al12N团簇看作是碱金属超原子,Al12B团簇看作是卤素超原子,用来构造团簇组装固体.
The lowest energy structures and electronic properties of Al12N and Al12B clusters were studied using density-functional theory. The equilibrium geometries of Al12N and Al12B clusters were determined from a number of possible structural isomers. The ground states of Al12N and Al12B clusters were found are perfect N （B）-centered icosahedron and particularly stable with higher binding energy, the sparse and discrete electronic energy levels, and the larger energy gap. Large charge transfers from the Al to N site are found in the Al12N clusters. We suggested the Al12N could be regarded as a super-alkali atom and the Al12B as the super-halogen atom for assembling cluster-based solids.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2006年第6期1151-1154,共4页
Journal of Atomic and Molecular Physics
基金
江苏省"333高层次人才培养工程"专项
关键词
团簇的基态结构
结构优化
密度泛函理论
电子性质
The ground states structure of clusters, geometry optimization, density-funetional theory, electronic properties
