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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 |
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Abstract This paper studies the small molybdenum clusters of Mon (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 Mon 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 Mon clusters.
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Received: 21 May 2010
Revised: 29 June 2010
Accepted manuscript online:
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PACS:
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36.40.Cg
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(Electronic and magnetic properties of clusters)
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64.70.K-
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68.43.Mn
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(Adsorption kinetics ?)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Be
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(Transition metals and alloys)
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73.20.At
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(Surface states, band structure, electron density of states)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10964012), and the Prior Developing Subject Foundation of Xinjiang Normal University. |
Cite this article:
Lei Xue-Ling(雷雪玲) Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters 2010 Chin. Phys. B 19 107103
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| [1] |
Guvelioglu G H, Ma P, He X, Forrey R C and Cheng H 2006 Phys. Rev. B 73 155436
|
| [2] |
Lei X L, Wang X M, Zhu H J and Luo Y H 2009 Chin. Phys. B 18 2264
|
| [3] |
Daniel M C and Astruc D 2004 Chem. Rev. 104 293
|
| [4] |
Conceicao J, Laaksonen R T, Wang L, Guo S T, Nordlander P and Smalley R E 1995 Phys. Rev. B 51 4668
|
| [5] |
Zhao W, Wang J D, Liu F B and Chen D R 2009 Acta Phys. Sin. 58 3352 (in Chinese)
|
| [6] |
Luo W H, Meng D Q, Li G and Chen H C 2008 Acta Phys. Sin. 57 160 (in Chinese)
|
| [7] |
Ding X, Li Z, Yang J, Hou J G and Zhu Q 2004 J. Chem. Phys. 120 9594
|
| [8] |
Sheng X F, Zhao G F and Zhi L L 2008 J. Phys. Chem. C 112 17828
|
| [9] |
Bérces A, Mitchell Steven A and Zgierski Marek Z 1998 J. Phys. Chem. A 102 6340
|
| [10] |
Zhang X, Ding X, Fu Q and Yang J 2008 Journal of Molecular Structure: THEOCHEM 867 17
|
| [11] |
Kim Y D, Stolcic D, Fischer M and Gantefor G 2003 J. Chem. Phys. 119 10307
|
| [12] |
Toshiaki M, Tomoko N, Masataka N and Tokio Y 2001 J. Phys. Chem. B 105 3235
|
| [13] |
Mitchell S A, Rayner D M, Bartlett T and Hackett P A 1996 J. Chem. Phys. 104 4012
|
| [14] |
Mitchell S A, Lian L, Rayner D M and Hackett P A 1995 J. Chem. Phys. 103 5539
|
| [15] |
Lotta H, Mats A and Arne R 1998 J. Chem. Phys. 109 3232
|
| [16] |
Pis Diez R 2000 Int. J. Quantum Chem. 76 105
|
| [17] |
Min B J, Wang C Z and Ho K M 2001 J. Korean Phys. Soc. 39 741
|
| [18] |
Zhang W, Ran X and Zhao H 2004 J. Chem. Phys. 121 7717
|
| [19] |
Aguilera-Granja F, Vega A and Gallego L J 2008 Nanotechnology 19 145704
|
| [20] |
Delley B 2000 J. Chem. Phys. 92 508
|
| [21] |
Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
|
| [22] |
Mulliken R S 1955 J. Chem. Phys. 23 1841
|
| [23] |
Jung K Y, Fletcher D A and Steimle T C 1994 J. Mol. Spectrosc. 165 448
|
| [24] |
Morse M D 1986 Chem. Rev. 86 1049
|
| [25] |
Bates J K and Gruen D M 1979 J. Mol. Spectrosc. 78 284
|
| [26] |
Huber K and Herzberg G 1979 Molecular Spectra and Molecular Structure V.4 Constants of Diatomic Molecules 2nd edn. (New York: Van Nostrand Reinhold)
|
| [27] |
Delley B, Freeman A J and Ellis D E 1983 Phys. Rev. Lett. 50 488
|
| [28] |
Andzelm J, Radzio E and Salahub D R 1985 J. Chem. Phys. 83 4573
|
| [29] |
Lee S, Bylander D M and Kleinman L 1988 Phys. Rev. B 37 10035
|
| [30] |
Goodgame M M and Goddard III W A 1985 Phys. Rev. Lett. 54 661
|
| [31] |
Yanagisawa S, Tsuneda T and Hirao K 2001 J. Comput. Chem. 22 1995
|
| [32] |
Boudreaux E A and Baxter E 2001 Int. J. Quantum Chem. 85 509
|
| [33] |
Efremov Y M, Samoilova A N, Kozhukhovsky V B and Gurvich L V 1978 J. Mol. Spectrosc. 73 430
|
| [34] |
Hopkins J B, Langridge-Smith P R R, Morse M D and Smalley R E 1983 J. Chem. Phys. 78 1627 endfootnotesize
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