| Cu（001）表面CO吸附的电子结构效应 |
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| 引用本文： | 刘森英 罗平. Cu（001）表面CO吸附的电子结构效应[J]. 光谱实验室, 1995, 12(3): 61-65,34 |
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| 作者姓名： | 刘森英 罗平 |
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| 作者单位： | 冶金部钢铁研究总院，国家标准物质研究中心 |
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| 摘 要： | 本文应用Ｒｅｃｕｒｓｉｏｎ方法，计算了ＣＯ在Ｃｕ（００１）表面不同位置（顶位、桥位和空位）吸附的电子结构，分析了ＣＯ与Ｃｕ表面原子之间的键作用。分析表明ＣＯ在顶位吸附时，Ｃｐｘ（ｐｙ）－Ｃｕｄｓ（１号）和Ｃｐｘ（ｐｙ）－Ｃｕｄ２（ｄｓ）（２号）之间存在较强的键作用，这有利于ＣＯ在顶位吸附。桥位和空位吸附时，ＣＯ与表面原子形成的键较弱，是不稳定的。计算结果得到了实验的支持。
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| 关 键 词： | 电子结构 吸附 一氧化碳 铜表面 |
Electronic Structure Effect of CO Adsorbed On Cu(001) Surface |
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| Liu Senying, Hu Rongze, Wang Chongyu. Electronic Structure Effect of CO Adsorbed On Cu(001) Surface[J]. Chinese Journal of Spectroscopy Laboratory, 1995, 12(3): 61-65,34 |
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| Authors: | Liu Senying Hu Rongze Wang Chongyu |
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| Abstract: | In the paper, electronic structure effect of different sites(top, bridge and hollow) of CO absorbed on Cu(001) surface has been investigated by use of Recursion method. The bonding interactions between CO and Cu(001)surface have been analysed. The results show that the top site of CO adsorbed on Cu(001) surface makes the strong bonding intercation between Cp_x(p_y)-Cud_5(No.1 atom) and Cp_x(p_y)-Cud_2(d_3)(No. 2 atom), whereas,the bridge and hollow sites of CO absorbed on Cu(001) surface make the weak bonding interaction between CO and Cu(001) surface, and thereby the bridge and hollow sites of CO absorbed on Cu(001) surface are unstable. The results are supported by the related experiments. |
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| Keywords: | Electronic Structure Effect Metal Surface Adsorbate. |
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