【摘要】 在本文里,我们用一维的能带理论计算了Ni(001)、Ni(110)和Ni(111)表面化学吸附硫的表面原子层间距d_s。我们发现,当Ni(001)C(2×2)-S、Ni(110)C(2×2)-S和Ni(111)P×(2×2)-S表面的d_s分别等于1.291±0.01(?),0.929±0.01(?)和1.390±0.01(?)时。显示出,理论计算的LEED谱与实验非常一致.更多还原

【Abstract】 In the paper, we calculated of surface atomic layers distances d3 of chemisorption sulfur on Ni(001), Ni(110)and Ni(111)surfaces by one-Dimen-sinal band theory.We find, when d3=1.291±0.01A, 0.929±0.01A and 1.390±0.01A respectively surface of Ni(001)C(2×2)-S,Ni(110)C(2×2)-S and Ni(111)C(2×2)-S. Calculated LEED spectra show very good agreement with experiment.更多还原