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

doi:10.1088/1674-1056/19/12/123601

Abstract The lowest-energy structures and the electronic properties of Mo_2nN_n (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 Mo_n (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 Mo_2nN_n (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.

Keywords: Mo_2nN_n clusters density functional theory equilibrium structures electronic properties

Received: 31 December 2009
Revised: 30 August 2010
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Nc	(Total energy and cohesive energy calculations)
	71.20.Ps	(Other inorganic compounds)

Fund: 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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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) Structures and electronic properties of Mo_2nN_n (n=1–5): a density functional study 2010 Chin. Phys. B 19 123601

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

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Structures and electronic properties of Mo_2nN_n (n=1–5): a density functional study