Al表面的多层弛豫——修正嵌入原子势的应用

MULTILAYER RELAXATION OF Al SURFACE APPLICATION OF THE MODIFIED EMBEDDED ATOM POTENTIALS

利用修正的嵌入原子方法计算了Ａｌ低指数面（１００），（１１０），（１１１）和高指数面（２１０），（２１１），（３１０），（３１１），（３３１）的多层弛豫，所得到的结果都与实验及第一原理计算结果符合得很好．尤其是这种半经验方法给出了与实验结果相符的Ａｌ（１００）和（１１１）表面最外层向外膨胀的理论结果，并提出这种膨胀主要是由于最外层与第二层的键中ｓ态电子增加而ｐ态电子减少引起的．

The multilayer relaxation of Al(100),(110),(111) and (210),(211),(310),(311) and (331) surfaces is calculated using the modified embedded atom method. The results are in good agreement with the experimental data and first principle calculations. Especially, the results for Al(100) and (111), which show “anomalous” behaviors in surface relaxation, that is both exhibit expansions between the first two layers, are consistent with the experimental data. It is suggested that these expansions are mainly due to the increase of electronic s state and the decrease of p state in the bonds between the first two layers.