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应用原子与表面簇合物相互作用的五参数Morse势(5-MP)方法对氢原子在Ni(111)表面和次表面以及Ni(211),(533)台阶面进行了系统研究,得到了氢原子在上述各面的吸附位、吸附几何、结合能和本征振动频率.计算结果表明,在Ni(111)面上,氢原子优先吸附在三重位,随着覆盖度的增加会吸附在次表面八面体位和四面体位.Ni(211),(533)的最优先吸附位都是四重位,当氢原子的覆盖度增大时占据(111)平台的三重吸附位.靠近台阶面的吸附位受台阶和平台高度的影响很大.此外,我们计算了氢原子在各表面的不同吸附位的扩散势垒,获得氢原子在各表面的最低能量扩散通道.
A five-parameter Morse potential (5-MP) method was used to study the interaction of hydrogen atoms with the surface of Ni (111) and Ni (211), (533) The adsorption sites, adsorption geometries, binding energies and intrinsic vibrational frequencies of the hydrogen atoms on the above surfaces show that the hydrogen atoms are preferentially adsorbed on the triple sites on the Ni (111) surface and adsorbed on the Subsurface octahedral sites and tetrahedral sites.The most preferential adsorption sites of Ni (211), (533) are all quartet, which occupy triple adsorption sites of (111) platform when the coverage of hydrogen atoms increases.Adjacent to the step surface Of the adsorption sites are greatly affected by the height of the terrace and the platform.In addition, we calculate the diffusion barrier of hydrogen atoms at different adsorption sites on each surface and obtain the lowest energy diffusion channel of hydrogen atoms on each surface.