中国物理B ›› 2010, Vol. 19 ›› Issue (12): 123601-123601.doi: 10.1088/1674-1056/19/12/123601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Structures and electronic properties of Mo2nNn (n=1–5): a density functional study

陈杭, 雷雪玲, 刘立仁, 刘志锋, 祝恒江   

  1. School of Mathematics, Physics and Informatics, Xinjiang Normal University, Urumchi 830054, China
  • 收稿日期:2009-12-31 修回日期:2010-08-30 出版日期:2010-12-15 发布日期:2010-12-15
  • 基金资助:
    Project supported by the Science and Technology Innovation Foundation for Graduate Students of Xinjiang Normal University, China (Grant No. 20091205), the Xinjiang Normal University Priority Developing Discipline Foundation, China and the National Natural Science Foundation of China (Grant No. 10964012).

Structures and electronic properties of Mo2nNn (n=1–5): a density functional study

Chen Hang(陈杭), Lei Xue-Ling(雷雪玲), Liu Li-Ren(刘立仁), Liu Zhi-Feng(刘志锋), and Zhu Heng-Jiang(祝恒江)†   

  1. School of Mathematics, Physics and Informatics, Xinjiang Normal University, Urumchi 830054, China
  • Received:2009-12-31 Revised:2010-08-30 Online:2010-12-15 Published:2010-12-15
  • Supported by:
    Project supported by the Science and Technology Innovation Foundation for Graduate Students of Xinjiang Normal University, China (Grant No. 20091205), the Xinjiang Normal University Priority Developing Discipline Foundation, China and the National Natural Science Foundation of China (Grant No. 10964012).

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摘要： The lowest-energy structures and the electronic properties of Mo2nNn (n=1–5) clusters have been studied by using the density functional theory (DFT) simulating package DMol3 in the generalized gradient approximation (GGA). The resulting equilibrium geometries show that the lowest-energy structures are dominated by central cores which correspond to the ground states of Mon (n=2, 4, 6, 8, 10) clusters and nitrogen atoms which surround these cores. The average binding energy, the adiabatic electron affinity (AEA), the vertical electron affinity (VEA), the adiabatic ionization potential (AIP) and the vertical ionization potential (VIP) of Mo2nNn (n=1–5) clusters have been estimated. The HOMO–LUMO gaps reveal that the clusters have strong chemical activities. An analysis of Mulliken charge distribution shows that charge-transfer moves from Mo atoms to N atoms and increases with cluster size.

Abstract: The lowest-energy structures and the electronic properties of Mo2nNn (n=1–5) clusters have been studied by using the density functional theory (DFT) simulating package DMol3 in the generalized gradient approximation (GGA). The resulting equilibrium geometries show that the lowest-energy structures are dominated by central cores which correspond to the ground states of Mon (n=2, 4, 6, 8, 10) clusters and nitrogen atoms which surround these cores. The average binding energy, the adiabatic electron affinity (AEA), the vertical electron affinity (VEA), the adiabatic ionization potential (AIP) and the vertical ionization potential (VIP) of Mo2nNn (n=1–5) clusters have been estimated. The HOMO–LUMO gaps reveal that the clusters have strong chemical activities. An analysis of Mulliken charge distribution shows that charge-transfer moves from Mo atoms to N atoms and increases with cluster size.

Key words: Mo2nNn clusters, density functional theory, equilibrium structures, electronic properties

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
71.15.Nc (Total energy and cohesive energy calculations) 71.20.Ps (Other inorganic compounds)