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本文主要研究Cl是吸附在GaAs(110)理想表面还是弛豫表面,是与表面正离子成键还是与表面负离子成键。计算采用集团模型和密度自洽的EHT方法。结果表明Cl只能吸附在弛豫的GaAs(110)面上,与表面As原子成键。在这个位置上吸附Cl的态密度与实验符合较好。There are twe problems involved in the C1 chemisorption on the GaAs (110) surface, one is whether Cl adsorbs on the relaxed surface or on the unrelaxed one, while the other is whether Cl bonded with the surface anion or with the cation. The present work indicates that the Cl atom adsorbs on the relaxed GaAs (110) surface and is bonded with the surface As. The density of states calculated from this configuration seems to agree well with existing experimental results.
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