氧原子在Mo低指数表面及(211)高指数面上的吸附和振动

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．     

氧原子在Pt(s)-[n(111)×(100)]型台阶面上的吸附和振动

应用原子和表面簇合物相互作用的5-参数Morse势(简称5-MP)方法系统地研究了氧-铂台阶面体系.理论结果表明:在Pt(s)-[n(111)×(100)]型台阶面上，氧原子吸附在台阶下的四重位，对应稳定吸附态β2；平台上靠近四重位的三重吸附态被湮灭，其它三重位对应吸附态β1；而且平台的长度对四重吸附态有影响.     

Theoretical Study on Adsorption and Diffusion of N Atoms on Cu Low-index Surface

The adsorption and diffusion of N atoms on the three low-index Cu planes were studied using 5-parameter Morse potential (5-MP) method, and the best theory-experiment agreement was obtained. N atoms of Cu(100) surface sit on the fourfold hollow site with the vertical height of 0.018 nm closely coplanar with the topmost copper layer, and the four Cu-N bond lengths are 0.182 nm and the fifth Cu-N distance is 0.199 nm. For Cu(111) system, the existence of aberrant Cu(100) reconstructed structure is approved at higher coverage, and at low coverage the structure is almost an ideal Cu(111) surface structure. With respect to Cu(110) system, the N atoms are adsorbed at LB and H3 sites, not at SB site. The diffusion passage and diffusion barrier of adsorbed N atoms were also studied.     

氧原子在钨低指数表面及(211)高指数表面上的吸附和振动

 应用原子和表面簇合物相互作用的5参数Morse势方法研究了氧原子在W低指数表面及(211)高指数表面上的吸附和振动. 计算结果表明,低覆盖度下,在W(100)面氧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W(110),(111)及(211)面,氧原子均趋向于吸附在膺式三重位. 该计算结果和实验符合得很好.