| 氧原子在Mo低指数表面及(211)高指数面上的吸附和振动 |
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| 引用本文： | 刁兆玉,韩玲利,王泽新. 氧原子在Mo低指数表面及(211)高指数面上的吸附和振动[J]. 化学学报, 2004, 62(15): 1397-1404,FJ02 |
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| 作者姓名： | 刁兆玉 韩玲利 王泽新 |
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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： | 应用原子和表面簇合物相互作用的5参数Morse势方法(5-MP)对O-Mo低指数表面体系及(211)高指数面体系进行了系统的研究，并获得了全部临界点特性，如吸附位、吸附几何、结合能、正则振动频率等，计算结果表明：在Mo(100)面，O原子吸附在四重洞位，随着覆盖度增加，(100)面发生缺行重构，膺式三重位为稳定吸附位；在Mo(110)，(111)及(211)面，O原子均趋向于吸附在膺式三重位．
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| 关 键 词： | O-Mo表面体系 5-MP势 表面吸附 表面振动 O-Mo(211)体系 |
Adsorption and Vibration for O Atom on Mo Low-Index and (211) High-Index Surfaces |
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| DIAO,Zhao-Yu HAN,Ling-Li WANG,Ze-Xin. Adsorption and Vibration for O Atom on Mo Low-Index and (211) High-Index Surfaces[J]. Acta Chimica Sinica, 2004, 62(15): 1397-1404,FJ02 |
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| Authors: | DIAO Zhao-Yu HAN Ling-Li WANG Ze-Xin |
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| Abstract: | The 5-parameter Morse potential (5-MP) of the interaction between O atom and Mo surface has been constructed. The adsorption and diffusion of O on Mo low index surface and Mo(211) high index surface were investigated with 5-MP in detail. All critical characteristics of the system were obtained, such as adsorption site, adsorption geometry, binding energy, eigenvalues for vibration, etc. The calculated results show that O atom is located at the fourfold hollow site of the intact Mo(100) surface; increasing O coverage, the missing-row reconstruction happens on Mo(100), and quasi-3-fold site becomes stable adsorption site, and on Mo(110), (111) and (211) surfaces, O atom tends to occupy quasi-3-fold site without exception. |
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| Keywords: | O-Mo system 5-MP surface adsorption surface vibration O-Mo(211) system |
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