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本文用原子集团模型和电荷自洽的EHT方法研究了Ⅶ族元素在Si(111)和Ge(111)表面上的化学吸附。利用能量极小的原则确定了各元素的化学吸附构型。对于Cl,在这两个表面均是顶位吸附。对于Ⅰ,都呈三度空位吸附。对Br,顶位及三度空位吸附均能发生,但是在Si(111)表面顶位吸附要优于三度空位,而在Ge(111)表面则三度空位吸附优于顶位。最后对Ⅶ族元素原子在这两种表面的吸附行为作了讨论,并与实验作了比较。
In this paper, the chemical adsorption of Group VII elements on Si (111) and Ge (111) surfaces has been studied by atom group model and charge-consistent EHT method. Using the principle of minimum energy, the chemical adsorption configuration of each element was determined. For Cl, the top surface is adsorbed on both surfaces. For Ⅰ, all three vacancies were adsorbed. For Br, the adsorption at the top and the third vacancy can both occur, but the adsorption on the top of Si (111) is better than the third vacancy and the third vacancy on Ge (111) is better than the top. At last, the adsorption behavior of Ⅶ elements on both surfaces is discussed and compared with the experiment.