【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H-Fe低指数表面体系及高指数表面体系进行了系统研究,并获得了吸附位、吸附几何、结合能和正则振动频率等全部临界点特性.理论计算结果表明,在Fe(100)面,H原子吸附在四重洞位,H-Fe的垂直振动频率为1 009 cm-1;在Fe(110)和Fe(211)表面,趋向于吸附在赝式三重位,H-Fe的垂直振动频率分别为1 054和1 046 cm-1;而在Fe(111)表面最稳定的吸附位是近桥位,频率为1 030 cm-1.更多还原

【Abstract】 The 5-parameter Morse potential（5-MP） of the interaction between H atom and Fe surface was constructed.The absorption and diffusion of H on Fe low-index surface and Fe（211） high-index surface were investigated with 5-MP in detail.All the critical characteristics of the system were obtained,such as adsorption site,adsorption geometry,binding energy,eigenvalues for vibration,etc.And our calculated results are in good accordance with the experiments.The calculated results show that H atom is located at the fourfold hollow site of the intact Fe（100） surface,the vibrational frequency is 1 009 cm^-1;and on Fe（110） and（Fe（211）） surfaces, H atom trends to occupy quasi-3-fold site without exception,the vibrational frequencies are（1 054） and 1 046 cm^-1,respectively.However,the most stable site on Fe（111） surface is bond site,the vibrational frequency is 1 030 cm^-1.更多还原