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Chin. Phys. B, 2011, Vol. 20(12): 123101    DOI: 10.1088/1674-1056/20/12/123101

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
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.
Keywords:  CO-RhN 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  
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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