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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.
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中国物理学会期刊
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