Density-functional study of CO adsorbed on RhN (N=2–19) clusters

doi:10.1088/1674-1056/20/12/123101

Abstract We investigate the structural, electronic and adsorption properties of one single CO molecule adsorbed on Rh_N (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 Rh_N 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 Rh_N 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 Rh_N 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.

Keywords: CO-Rh_N compounds adsorption energy vibrational frequency electronic density of state

Received: 31 March 2011
Revised: 03 June 2011
Accepted manuscript online:

PACS:	31.10.+z	(Theory of electronic structure, electronic transitions, and chemical binding)
	31.15 ae
	31.15.E-

Fund: Project supported by the National Basic Research Program of China (Grant No. 2011CB606401).

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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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Density-functional study of CO adsorbed on RhN (N=2–19) clusters

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