Density functional theory study of Mg_2Ni_n(n= 1–8) clusters  

作　　者：张建婷 李晶 盛勇 

机构地区：[1]College of Material Science and Engineering, Sichuan University, Chengdu 610065, China

出　　处：《Chinese Physics B》2014年第1期181-186,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China （Grant No. 10676022）.

摘　　要：The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg2Nin(n = 1–8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital(NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg2Ni2, Mg2Ni4, and Mg2Ni6clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters.The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg2Nin(n = 1–8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital(NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg2Ni2, Mg2Ni4, and Mg2Ni6clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters.

关 键 词：Mg2Ninclusters density functional theory geometrical structures STABILITY 

分 类 号：O4[理学—物理]