Adsorption and Vibration for O Atom on Mo Low-Index and (211) High-Index Surfaces

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (15): 1397-1404. Previous Articles Next Articles

氧原子在Mo低指数表面及(211)高指数面上的吸附和振动

刁兆玉, 韩玲利, 王泽新

山东师范大学化学系, 济南, 250014

投稿日期:2003-12-29 修回日期:2004-03-12 发布日期:2014-02-17
通讯作者: 王泽新,E-mail:wangzexin@sdnu.edu.cn E-mail:wangzexin@sdnu.edu.cn
基金资助:
山东省自然科学基金(No.Y2002B09)资助项目.

Adsorption and Vibration for O Atom on Mo Low-Index and (211) High-Index Surfaces

DIAO Zhao-Yu, HAN Ling-Li, WANG Ze-Xin

Department of Chemistry, Shandong Normal University, Jinan 250014

Received:2003-12-29 Revised:2004-03-12 Published:2014-02-17

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.

Key words: O2Mo system, 5-MP, surface adsorption, surface vibration, O-Mo(211)system

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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.

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氧原子在Mo低指数表面及(211)高指数面上的吸附和振动

Adsorption and Vibration for O Atom on Mo Low-Index and (211) High-Index Surfaces

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