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Chin. Phys. B, 2014, Vol. 23(1): 013103    DOI: 10.1088/1674-1056/23/1/013103
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Density functional theory study of Mg2Nin (n=1–8) clusters

Zhang Jian-Ting, Li Jing, Sheng Yong
College of Material Science and Engineering, Sichuan University, Chengdu 610065, China
Abstract  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 Mg2Ni6 clusters 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.
Keywords:  Mg2Nin clusters      density functional theory      geometrical structures      stability     
Received:  21 March 2013      Published:  12 November 2013
PACS:  31.15.A- (Ab initio calculations)  
  36.40.Vz (Optical properties of clusters)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10676022).
Corresponding Authors:  Sheng Yong     E-mail:  shengyong69@163.com

Cite this article: 

Zhang Jian-Ting, Li Jing, Sheng Yong Density functional theory study of Mg2Nin (n=1–8) clusters 2014 Chin. Phys. B 23 013103

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