乙醇在Si（111）表面吸附的平衡几何、反应途径和电子结构
Equilibrium Geometries, Reaction Pathways, and Electronic Structures of Ethanol Adsorbed on the Si (111) Surface
摘要：
采用第一性原理密度泛函理论研究了乙醇在Si（111）表面吸附的平衡原子构型和电子能量结构。通过总能量最小化方法进行几何优化。发现了乙醇在Si（111）表面上的几种平衡原子构型，包括未离解的和离解的，讨论了反应途径和预测的过渡态，并与已有的实验数据进行了比较.原子和轨道分辨投影态密度的分析表明，由于乙醇的吸附影响表面的电性能的Si表面的价带和导带的实质性修改。
英文摘要：
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization method. Several equilibrium atomic configurations of ethanol, both undissociated and dissociated, on the Si (111) surface are found. Reaction pathways and predicted transition states are discussed in comparison with available experimental data in terms of the feasibility of the reactions occurring. Analysis of atom and orbital resolved projected density of states indicate substantial modifications of the Si surface valence and conduction bands due to the adsorption of ethanol affecting the electrical properties of the surface.
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