CAJ | 학술논문

在密度泛函理论耦合超软贋势第一性原理的平台上，研究了甲烷在Si(111)表面的物理吸附特性。通过建立硅晶胞的不同吸附位置(top、bridge、fcc)模型，对比分析了甲烷在相应位置吸附界面变化的键结构、吸附能和态密度，获得了相应吸附点的吸附特征。对比分析的结果表明，甲烷只有在 fcc 位置物理吸附状态较为理想。分析态密度、键长及键角等数据揭示 fcc位甲烷吸附对体系硅晶胞有很大的影响，其体系的键能最低，即此时体系结构最稳定。本文所得研究成果可用于 Si表面对甲烷气体的敏感性分析及气体传感器领域。
재밀도범함이론우합초연안세제일성원리적평태상，연구료갑완재Si(111)표면적물리흡부특성。통과건립규정포적불동흡부위치(top、bridge、fcc)모형，대비분석료갑완재상응위치흡부계면변화적건결구、흡부능화태밀도，획득료상응흡부점적흡부특정。대비분석적결과표명，갑완지유재 fcc 위치물리흡부상태교위이상。분석태밀도、건장급건각등수거게시 fcc위갑완흡부대체계규정포유흔대적영향，기체계적건능최저，즉차시체계결구최은정。본문소득연구성과가용우 Si표면대갑완기체적민감성분석급기체전감기영역。
The physical adsorption behavior of methane on Si (111)surface was investigated using first-principles calculations based on density-functional theory and ultrasoft pseudopotentials.To compara-tively analyze the adsorbing characteristics of methane,different adsorbing positions of Si (111)surface had been structured to figure out the more optimal absorbing position.In the paper,we set up three dif-ferent positions (top,bridge,fcc)of the adsorbing model.The interface structures changes were evi-denced by the bond structure,adsorption energy and density of states.The adsorption energy of meth-ane shows the fcc position is a favorite point for physical adsorption on Si (1 1 1 )surface.The data of density of states and bond structure clearly reveal that methane adsorbed on the fcc position of Si (111) which is with a lower adsorbing energy give a significant effect on the molecular structure of CH4/Si mixture.The obtained data and conclusion in this paper will be applied in the fields of the sensitive to methane of silicon surface and gas sensor technology.