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Density-functional study of CO adsorbed on RhN (N=2–19) clusters |
| Tian Fu-Yang(田付阳)† and Shen Jiang(申江) |
| Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China |
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Abstract We investigate the structural, electronic and adsorption properties of one single CO molecule adsorbed on RhN (N = 2-19) clusters, using the density-functional theory in the spin-polarized generalized gradient approximation. It is found that the structural growth model of the RhN clusters transforms from double layers (N = 12-16) to three layers (N = 17-19). Three different adsorption types are the atop site adsorption for N = 6, 8, 9, 11, 12, the bridge site adsorption for N = 2-5, 7, 10, 13-15, 17 and the face adsorption for N = 16, 18, 19. The adsorption abilities of RhN clusters are related to C-O bond length, vibrational frequency, adsorption energy and the charge transfer between CO and Rh clusters as well as the electronic density of state. With the increase of Rh cluster size, the adsorption energy of CO adsorbed on RhN clusters tends to be 2.2 eV-2.3 eV, which is 0.2 eV-0.3 eV larger than the theoretical value (about 2.0 eV) of CO molecule adsorption on clean Rh (111) surface.
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Received: 31 March 2011
Revised: 03 June 2011
Accepted manuscript online:
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PACS:
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31.10.+z
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(Theory of electronic structure, electronic transitions, and chemical binding)
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31.15 ae
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31.15.E-
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| Fund: Project supported by the National Basic Research Program of China (Grant No. 2011CB606401). |
Cite this article:
Tian Fu-Yang(田付阳) and Shen Jiang(申江) Density-functional study of CO adsorbed on RhN (N=2–19) clusters 2011 Chin. Phys. B 20 123101
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