过渡金属氧化物的表面电子结构分析

Surface electronic structure analysis of transition metal oxides

近年来,随着科研技术的发展,过渡金属氧化物逐渐在化学合成、光学仪器制备、多相催化与电子工业等领域中被广泛应用,且在应用过程中,多以薄膜的形式存在。因此,本文以过渡金属氧化物中具有代表性的MgO表面作为研究对象,引入了氧化学势这一参考条件,对MgO(001)、MgO(011)、MgO(111)三种表面电子结构进行深入分析。结果表明:MgO(001)表面与MgO(011)表面电子结构不能依赖于氧化学势,MgO(111)表面电子结构中的MgO(111)-O表面与MgO(111)-Mg表面与氧化学势呈现线性关系,其中,MgO(111)-O表面自由能会随着氧化学势的增大而减小;因此,可以发现,在氧化学势增大或减小时,MgO(111)-O表面电子结构的稳定性最强。

In recent years, with the rapid development of science and technology, transition metal oxides gradually in chemical synthesis, optical instrument preparation, catalysis and electronic industries have been widely applied in the field and in the application process, existing in the form of film. Therefore, based on the transition metal oxides with MgO surface representation as the research object, this study introduces the oxidation potential of the reference conditions, MgO（001）, MgO（011）, MgO（111） in-depth analysis of three kinds of surface electronic structure. The results showed that MgO（001） surface and MgO（011） surface electronic structure can not rely on the oxidation potential, MgO（111） surface electronic structure of MgO（111）-O（111） surface and MgO-Mg surface and the oxidation potential is a linear relationship, among them, MgO（111） surface free energy of-O will decreases with the increase of oxidation potential; therefore, it can be found that the oxidation potential is increased or decreased, The stability of the surface electronic structure of MgO（111）-O is the strongest.