氢原子在Si低指数表面吸附的第一原理研究  

First-Principles Study of the Adsorption of Hatoms on Low-index Silicon Surfaces

作　　者：刘亚明[1] 仇桂珍[2] 戴宪起[3] 

机构地区：[1]河南科技学院 [2]新乡医学院 [3]河南师范大学,河南新乡453003

出　　处：《河南科技学院学报》2007年第3期57-59,共3页Journal of Henan Institute of Science and Technology(Natural Science Edition)

基　　金：国家自然科学基金(60476047)

摘　　要：利用局域密度近似第一性原理方法,研究了氢在Si低指数面(100)、(110)、(111)上的吸附结构。用两种不同的势(US-PP和PAW)对Si晶格常数优化,计算表明两种势对Si晶格常数的影响较小(仅为0.002 nm)。US-PP势总能计算表明:对于Si体系,清洁Si表面的(111)面最稳定;随氢环境的改变(氢化学势的不同),表面稳定结构也随着变化,与实验结果相一致。The calculations are carried out using the first - principles pseudopotential plane - wave total - energy method in the framework of density functional theory with the local density approximation. Calculations of hydrogen - covered silicon （100） , （110 ） , （111 ）surfaces show that using the two different US -PP and PAW potentials, the discrepancy of the lattice constant of silicon is in 0. 002nm. The total energy computation with US - PP shows that the ideal Si（ 111 ） surface is the most stable of the different Si surfaces, and with the different hydrogen chemical potential, the stability of hydrogen - adsorbed surfaces is distinct. The result is consistent with the experiments.

关 键 词：第一性原理 再构 氢吸附 表面形成能 

分 类 号：O472[理学—半导体物理]