| 原子H在Cu(100)(111)(110)上的吸附扩散研究 |
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| 引用本文： | 王泽新,张晓明,庞雪辉.原子H在Cu(100)(111)(110)上的吸附扩散研究[J].化学学报,2004,62(4):436-441. |
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| 作者姓名： | 王泽新 张晓明 庞雪辉 |
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| 作者单位： | 山东师范大学化学系,济南,250014;山东师范大学化学系,济南,250014;山东师范大学化学系,济南,250014 |
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| 基金项目： | 山东省自然科学基金 (No.Y2 0 0 2B0 9)资助项目 |
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| 摘 要： | 采用5-MP势方法,对原子氢在金属Cu的3个低指数面上的吸附特性,如吸附几何、吸附能、振动频率等以及吸附扩散势能面结构进行了比较系统的研究,计算结果显示低温低覆盖条件下,氢原子在Cu(110)表面上只存在赝式三重位和长桥位吸附态,没有短桥位吸附态,并且获得了实验和理论的支持.
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| 关 键 词： | 5-MP 表面吸附扩散 氢-铜表面体系 势能面结构 |
Adsorption and Diffusion Studies of Atomic Hydrogen on Cu(100)(111)(110) |
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| WANG,Ze Xin ZHANG,Xiao Ming PANG,Xue Hui.Adsorption and Diffusion Studies of Atomic Hydrogen on Cu(100)(111)(110)[J].Acta Chimica Sinica,2004,62(4):436-441. |
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| Authors: | WANG Ze Xin ZHANG Xiao Ming PANG Xue Hui |
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| Institution: | Department of Chemistry, Shandong Normal University, Jinan 250014 |
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| Abstract: | The adsorption characteristics of adsorption geometry, binding energy, eigenvalue vibration and so on, and diffusion potential energy surface structures between atomic hydrogen and three low index planes of metal Cu have been systematically studied by means of 5 parameter Morse potential. Calculations reveal that only pseudo threefold hollow site and long bridge site without short bridge site of hydrogen atom on Cu(110) appear under the conditions of low temperature and low coverage, which are supported by experiments and theories. |
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| Keywords: | parameter Morse potential adsorption and diffusion interactions of hydrogen copper potential energy surface structure |
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