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

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

中国物理B ›› 2011, Vol. 20 ›› Issue (12): 123101-123101.doi: 10.1088/1674-1056/20/12/123101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

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

田付阳, 申江

Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China

收稿日期:2011-03-31 修回日期:2011-06-03 出版日期:2011-12-15 发布日期:2011-12-15
基金资助:
Project supported by the National Basic Research Program of China (Grant No. 2011CB606401).

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

Received:2011-03-31 Revised:2011-06-03 Online:2011-12-15 Published:2011-12-15
Supported by:
Project supported by the National Basic Research Program of China (Grant No. 2011CB606401).

摘要/Abstract

摘要： 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.

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.

Key words: CO-Rh_N compounds, adsorption energy, vibrational frequency, electronic density of state

中图分类号: (Theory of electronic structure, electronic transitions, and chemical binding)

31.10.+z

田付阳, 申江. Density-functional study of CO adsorbed on RhN (N=2–19) clusters[J]. 中国物理B, 2011, 20(12): 123101-123101.

Tian Fu-Yang(田付阳) and Shen Jiang(申江) . Density-functional study of CO adsorbed on RhN (N=2–19) clusters[J]. Chin. Phys. B, 2011, 20(12): 123101-123101.

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

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

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