用能带理论研究过渡金属fcc{110}表面的重构

A STUDY OF THE RECONSTRUCTION OF THE TRANSITION METALS fcc{110} SURFACES WITH BOND THEORY

用LEED研究了过渡金属fcc{110}表面的重构。发现当理论与实验之间符合得最好的结构是:顶层原子为失排模型,第二层原子为对排模型,第三层原子为锯齿模型和第四层原子是折模型。对这些重构表面的弛豫率(α)是:-0.034(对Cu),-0.069(对Pd),-0.079(对Ag),-0.117(对Au),-0.074(对Ni),-0.144(对Pt)和-0.147(对Ir)。

We have studied the reconstruction of transition metals fcc{110} surfaces with LEED, and found that the best agreement between theory and experiment occurs in such a structure, in which the missing row model is the top layers of atoms; The paired row model is the second layers of atoms; The sawtooth model is the third layers of atoms; And the rumpled model is the fourth layers of atoms. For this reconstructed surfaces the relaxation suscepti-lity (a) are: -0.034(for Cu), -0.069(for Pd), -0.079(for Ag), -0.117 (for Au), -0.074(for Ni), -0.144(for Pt), -0.147(for Ir).