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物理学报. 1988, 37(10): 1593-1599.
doi: 10.7498/aps.37.1593.
稀土元素在硅表面的化学吸附
- 收稿日期: 1987-12-29
- 刊出日期: 1988-05-05
摘要: 本文对几种稀土元素(铈、钐、镱)在硅表面的化学吸附进行了理论计算。用定域密度泛函-离散变分方法(LDF-DVM)对顶位和三度开位两种集团模型进行了自洽计算,包括总结合能的计算,给出了吸附位能曲线,从而确定出最佳吸附构型和位置。讨论了电荷转移情况、吸附能的大小等,与一些实验结果进行了比较。并给出了三种元素在硅表面稳定吸附时的态密度图,分析讨论了其电子结构的差异和特点。
English Abstract
THE CHEMISORPTION OF RARE EARTH ELEMENT ON Si(111) SURFACE
- Received Date:
29 December 1987
- Published Online:
05 May 1988
Abstract: The chemisorption of Ce, Sm and Yb on Si(lll) surface are studied by calculation with local density formalism (LDF) and discrete variational method (DVM). Two different clusters are used to simulate the top site and 3-fold site. The calculation is carried out self-con-sistently and the binding energy of the cluster is obtained. Optimum geometry is determined by minimizing the total energy. Charge transfer between rare earth atom and the silicon substrate, the energy of chemisorption and the density of states are discussed and compared with experimental results available.
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