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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (9): 785-792. 上一篇    下一篇

研究论文

H原子在W低指数面上的吸附位和吸附态

张静1,2, 于艳杰3, 王泽新*,1, 秦伟娜4, 刁兆玉1, 郝策3   

  1. (1山东师范大学化学系 济南 250014)
    (2太原科技大学化学与生物工程学院 太原 030012)
    (3大连理工大学精细化工国家重点实验室 大连 116024)
    (4山东师范大学管理学院 济南 250014)
  • 投稿日期:2006-04-25 修回日期:2006-09-18 发布日期:2007-05-14
  • 通讯作者: 王泽新

Adsorption Sites and States for H Atom on W Low-index Surfaces

ZHANG Jing1,2; YU Yan-Jie3; WANG Ze-Xin*,1; QIN Wei-Na4; DIAO Zhao-Yu1; HAO Ce3   

  1. (1 Department of Chemistry, Shandong Normal University, Jinan 250014)
    (2 School of Chemical and Biological Engineering, Taiyuan Science and Technology University, Taiyuan 030012)
    (3 State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024)
    (4 School of Management, Shandong Normal University, Jinan 250014)
  • Received:2006-04-25 Revised:2006-09-18 Published:2007-05-14
  • Contact: WANG Ze-Xin

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被引次数

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应用原子和表面簇合物相互作用的5参数Morse 势及由5参数Morse势组装推广的LEPS方法对H-W低指数表面吸附体系进行了研究, 并获得了全部临界点特性. 计算结果表明, 低覆盖度下, H原子优先吸附在W(100)面的内层吸附位二层桥位B', 获得156 meV的垂直振动频率, 随着覆盖度的增加, H原子稳定吸附在表层的五重洞位(二层顶位)、桥位及顶位. 内层吸附位的优先吸附, 对与其邻近的表面吸附位的临界点性质有一定影响. 在W(110)面上只存在三重洞位的稳定吸附态, 垂直振动频率为151 meV. 在W(111)面上存在三种稳定吸附态, 子表面吸附位H1, 桥位B'和顶位T, 分别获得104, 200, 259 meV的垂直振动频率. 在低覆盖度下, H原子优先吸附在子表面吸附位H1.

关键词: H-W表面吸附体系, 内层吸附, 5-MP, LEPS势

The adsorption of H atom on W low index surfaces was investigated with the 5-parameter Morse potential (5-MP) and the extended LEPS (constructed by 5-MP). All critical characteristics of this system were obtained. The calculated results show that H atom preoccupies the twofold bridge site of the subsurface on the intact W(100) surface at low coverage, and obtains the perpendicular vibration frequency of 156 meV. The H-atom adsorption on bridge site, top site and fivefold hollow site (the top site on the second W layer) were observed at high coverage. The preoccupancy of the subsurface adsorption site affects the critical characteristics of the adsorption sites adjacent to the subsurface adsorption site. On (110) surface H atom occupies the three-fold hollow site and produces the vibration frequency of 151 meV. On (111) surface there exist three stable adsorption states, the subsurface adsorption site H1, the bridge sites and top sites, with the eigenvibration of 104, 200 and 259 meV, respectively. H atom preoccupies the H1 site at low coverage.

Key words: H-W surface adsorption system, subsurface adsorption, 5-MP, LEPS