SnO2（110）表面电子结构的第一性原理
Theoretically studying the electrical structure of SnO2（110） surface with first principle DFT theory
-
摘要: 应用第一性原理DFT(密度泛函理论)研究了具有(1×1)和(2×1)对称性的SnO2(110)氧化表面、还原表面和缺陷表面的几何结构与电子结构,重点分析了表面氧空穴(O vacancy)对表面电子结构的影响以及对气体分子吸附的影响。研究结果表明,由于表面空穴的存在,SnO2(110)表面能隙中都出现了明显的表面态,由于表面氧的流失而留下来的电荷是产生这些表面态的主要原因,这些电荷主要集中在Sn上和附近的空穴中,与这些电荷相关的轨道是氧化物表面吸附研究的关键。Abstract: Calculation on electrical structure of SnO2（110） surface of（1×1） and（2×1） symmetry with first principle DFT（density functional theory） is performed.The effect of O vacancies on surface electronic structure and future adsorption is emphasized.Due to the exist of the O vacancies,the surface state originating from the electron left by the removal of oxygen appeared at the band gap,these electrons located on the top of tin atoms and O vacancies,and the orbitals associating with these electrons were considered to be the potential site where adsorption would take place.
下载: