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物理学报. 1987, 36(1): 47-53.
doi: 10.7498/aps.36.47.
用总能量密度泛函集团方法研究I/Si(111)及I/Ge(111)表面吸附
- 收稿日期: 1986-01-25
- 刊出日期: 2005-03-20
摘要: 本文中用自洽总能量密度泛函集团方法研究了Ⅶ族的Ⅰ在Si(111)和Ge(111)表面的吸附。分别采用了两种集团模型来模拟顶位和三度位构型,用总能量极小原理确定了吸附的最佳构型和吸附能量,得到顶位比三度位吸附更为稳定的结果,与SEXAFS实验结果一致。本文还计算了Ⅶ族元素F,Cl,Br,I在Si(111)顶位吸附的状态密度,讨论了这系列DOS的变化情况,并与实验或其他理论结果进行了比较,最后还讨论了半经验EHT方法的适用性及限制。
English Abstract
A TOTAL ENERGY LDF-DVM STUDY ON THE CHEMISORPTION OF IODINE ON Si AND Ge(111) SURFACES
- Received Date:
25 January 1986
- Published Online:
20 March 2005
Abstract: As self-consistent LDF-DVM method is used to study the chemisorption of I/Si(lll) and I/Ge(lll). Two cluster models are adopted to simulate the top site and 3-fold site respectively. The optimum geometry is determined by minimizing the total energy. Chemisorption of iodine on top site is found to be more stable than that on 3-fold site. The results are in good agreement with the of SEXAFS. A series of DOS are calculated for the chemisorption of column VII elements F, Cl, Br, I on the top site of Si(lll) surface. The results are analysed and compared with experiments and other theories. In addition, the applicability and limitations of semi-empirical method EHT are discussed.
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