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Large adsorption energies for CO on Scn (n=2-8, 13) nanoclusters |
| Jiang Meng(孟江) |
| College of Information Engineering, Xizang Minzu University, Xianyang 712082, China |
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Abstract In order to seek a transition metal cluster with high ability to adsorb CO molecule, the author performs a density function theory calculation on COScn (n=2-8, 13) clusters. The results demonstrate that COScn (n=2-8, 13) clusters have the large adsorption energies of which the values are over 3.6 eV, and the elongations of C-O bond length exceed 20% in most calculated sizes. Adsorbing CO contributes to the improvement of the chemical activity, but reduces the magnetic moment of corresponding Scn cluster.
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Received: 29 July 2016
Revised: 04 September 2016
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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31.15.ae
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(Electronic structure and bonding characteristics)
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31.15.E-
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| Fund: Project supported by the Natural Science Foundation of Tibet Autonomous Region, China (Grant No. 2016-ZR-15-23), the Fund from the Key Laboratory of Optical Information Processing and Visualization Technology, Tibet Autonomous Region, China, the Young Talent Cultivation Plan of Xizang (Tibet) Minzu University, China (Grant No. 14myQP05), and the Important Cultivate Plan of Xizang Minzu University (Grant No. 12myZP02). |
Corresponding Authors:
Jiang Meng
E-mail: jmeng21@126.com
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Cite this article:
Jiang Meng(孟江) Large adsorption energies for CO on Scn (n=2-8, 13) nanoclusters 2016 Chin. Phys. B 25 123601
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| [1] |
Wang Y and Gong X G 2006 J. Chem. Phys. 125 124703
|
| [2] |
Reboredo F A and Galli G 2006 J. Phys. Chem. B 110 7979
|
| [3] |
Padilla-Campos L 2008 Theochem 851 15
|
| [4] |
He K, Pan M H, Wang J Z, Liu H, Jia J F and Xue Q K 2006 Surf. Interface Anal. 38 1028
|
| [5] |
Mi H, Pan X Y and Wei S H 2015 Chin. Phys. B 24 098201
|
| [6] |
Knickelbein M B 2005 Phys. Rev. B 71 184442
|
| [7] |
Yuan H K, Chen H, Ahmed A S and Zhang J F 2006 Phys. Rev. B 74 144434
|
| [8] |
Wang J L 2007 Phys. Rev. B 75 155422
|
| [9] |
Tian F Y, Jing Q and Wang Y X 2008 Phys. Rev. A 77 013202
|
| [10] |
Yao J G, Tian Z Y and Wang Y X 2011 Mol. Phys. 109 1957
|
| [11] |
Yao J, Xu B and Wang Y X 2012 Chin. J. Chem. 30 905
|
| [12] |
Tian F Y, Shen J and Wang Y X 2010 J. Phys. Chem. A 114 1616
|
| [13] |
Kuang X J, Wang X Q and Liu G B 2010 Catal Lett. 137 247
|
| [14] |
Ge G X, Yang Z Q and Cao H B 2009 Acta Phys. Sin. 58 6128 (in Chinese)
|
| [15] |
Ge G X, Tang G H, Jing Q and Luo Y H 2009 Acta Phys. Chem. Sin. 25 1195
|
| [16] |
Zhao W, Li X, Shao X, Xu B and Yao J 2013 Eur. Phys. J. D 67 186
|
| [17] |
Yao J G, Gong B A and Wang Y X 2013 Acta Phys. Sin. 62 243601 (in Chinese)
|
| [18] |
DMOL is a density functional theory program distributed by Accelrys, Inc. Delley B, 1990 J. Chem. Phys. 92 508, 2000 113 7756
|
| [19] |
Delley B 2002 Phys. Rev. B 66 155125
|
| [20] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
| [21] |
Knight L B, Van Zee R J and Weltner W 1983 Chem. Phys. Lett. 94 296
|
| [22] |
Moskovits M, Dilella D P and LimmW 1984 J. Chem. Phys. 80 626
|
| [23] |
Lide D R 1995 CRC Handbook of Chemistry and Physics, 73rd edn. (CRC Press:Boca Raton, FL) pp. 9-15
|
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