| 铜表面一氧化碳吸附的ab initio研究 |
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| 摘 要： | 用abinitio计算Cun-CO（n=l，2），考虑TCO与Cu2结合的端位（A）和桥位（B）两种构型，把计算的结果同实验数据比较，得到在铜表面的桥位吸附有利于CO的活化的结论。
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| 关 键 词： | 结合能 布居数 振动频率 键级 |
Ab initio Study of CO Absorption on Copper Surfaces |
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| Authors: | Fang Zhigang Wang Juan |
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| Institution: | Fang Zhigang; Wang Juan(Dept. of Applied Chemistry) (Center for Testing and Analysis) |
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| Abstract: | Ah initio calculations were performed for the complexes Cun -- CO2 with n = 1, 2. Twogeometries were considered for Cu2--CO:one with the ligand bonded to a single copper atom(A ), and the other with the ligand bonded to both copper atoms (B ). The calculationresults were compared with the experiments, and the conclusion that the bridge siteadsorption is advantageous to activate CO was obtained. |
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| Keywords: | binding energy population vibrational frequency bond order |
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