Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters

doi:10.1088/1674-1056/19/10/107103

中国物理B ›› 2010, Vol. 19 ›› Issue (10): 107103-107103.doi: 10.1088/1674-1056/19/10/107103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters

雷雪玲

College of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi 830054, China

收稿日期:2010-05-21 修回日期:2010-06-29 出版日期:2010-10-15 发布日期:2010-10-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10964012), and the Prior Developing Subject Foundation of Xinjiang Normal University.

Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters

Lei Xue-Ling(雷雪玲)^†

College of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi 830054, China

Received:2010-05-21 Revised:2010-06-29 Online:2010-10-15 Published:2010-10-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10964012), and the Prior Developing Subject Foundation of Xinjiang Normal University.

摘要/Abstract

摘要： This paper studies the small molybdenum clusters of Mo_n (n=2--8) and their adsorption of N₂ molecule by using the density functional theory (DFT) with the generalized gradient approximation. The optimized structures of Mo_n clusters show the onset of a structural transition from a close-packed structure towards a body-centred cubic structure occurred at n=7. An analysis of adsorption energies suggests that the Mo₂ is of high inertness and Mo₆ cluster is of high activity against the adsorption of N₂. Calculated results indicate that the N₂ molecule prefers end-on mode by forming a linear or quasi-linear structure Mo--N--N, and the adsorption of nitrogen on molybdenum clusters is molecular adsorption with slightly elongated N--N bond. The electron density of highest occupied molecular orbital and lowest unoccupied molecular orbital, and the partial density of states of representative cluster are also used to characterize the adsorption properties of N₂ on the sized Mo_n clusters.

Abstract: This paper studies the small molybdenum clusters of Mo_n (n=2–8) and their adsorption of N₂ molecule by using the density functional theory (DFT) with the generalized gradient approximation. The optimized structures of Mo_n clusters show the onset of a structural transition from a close-packed structure towards a body-centred cubic structure occurred at n=7. An analysis of adsorption energies suggests that the Mo₂ is of high inertness and Mo₆ cluster is of high activity against the adsorption of N₂. Calculated results indicate that the N₂ molecule prefers end-on mode by forming a linear or quasi-linear structure Mo–N–N, and the adsorption of nitrogen on molybdenum clusters is molecular adsorption with slightly elongated N–N bond. The electron density of highest occupied molecular orbital and lowest unoccupied molecular orbital, and the partial density of states of representative cluster are also used to characterize the adsorption properties of N₂ on the sized Mo_n clusters.

Key words: density functional theory, molybdenum clusters, adsorption property, N₂ molecule

中图分类号: (Electronic and magnetic properties of clusters)

36.40.Cg

68.43.Mn (Adsorption kinetics ?) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Be (Transition metals and alloys) 73.20.At (Surface states, band structure, electron density of states)

雷雪玲. Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters[J]. 中国物理B, 2010, 19(10): 107103-107103.

Lei Xue-Ling(雷雪玲). Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters[J]. Chin. Phys. B, 2010, 19(10): 107103-107103.

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Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters

Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters

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