第一性原理研究氧空位对Ag在MgO(001)面吸附的影响

The influence of oxygen vacancies on Ag atoms adoption on MgO(001) surface: first-principles study

采用基于密度泛函理论的第一性原理研究方法,应用Vienna Ab-initio Simulation Package(VASP),计算了氧空位对Ag原子在MgO(001)面吸附的影响.通过成键过程中电荷密度的变化以及电荷转移的讨论,从原子尺度上分析了MgO(001)面空位点Fs和Fs^+对其吸附、聚集与成核属性的影响以及吸附的能量属性.结果表明,相对清洁的MgO表面而言,Ag原子吸附在O空位时,能够更牢固地与MgO表面结合,并吸引更多的Ag原子聚集在一起,形成一个个独立的Ag原子岛.

Using first-principle method based on density-function theory, we have studied the influence of Oxygen vacancy on Ag adsorption on MgO(001) surface. Adsorption energy, adhesion energy and formation energy of Ag cluster. The density of charge and the transfer of the electrons were analyzed and discussed to reveal the underlying mechanism for the influence of Fs and Fs^+ oxygen vacancies on adsorption , and cluster formation. The results were that, against clear MgO surface, the adsorption of Ag atoms on the MgO surface with Oxygen vacancy was more strongly, attracting more Ag atoms to cluster together, and forming atomic island.