| Density-functional study of CO adsorbed on RhN （N = 2-19） clusters |
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| 引用本文： | 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. |
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| 作者姓名： | 田付阳 申江 |
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| 作者单位： | Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China |
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| 基金项目： | Project supported by the National Basic Research Program of China (Grant No. 2011CB606401). |
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| 摘 要： |
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| 关 键 词： | 密度泛函理论 分子吸附 RHN 铑团簇 CO 广义梯度近似 吸附能力 电子密度 |
| 收稿时间： | 2011-03-31 |
| 修稿时间： | 6/3/2011 12:00:00 AM |
Density-functional study of CO adsorbed on RhN (N=2-19) clusters |
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| Tian Fu-Yang and Shen Jiang.Density-functional study of CO adsorbed on RhN (N=2-19) clusters[J].Chinese Physics B,2011,20(12):123101-123101. |
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| Authors: | Tian Fu-Yang and Shen Jiang |
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| Institution: | Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China;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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| Keywords: | CO-RhN compounds adsorption energy vibrational frequency electronic density of state |
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