Calculations on the adsorption of Au to MgO surfaces using SIESTA
Abstract
The SIESTA suite of programs allows periodic density functional theory calculations to be carried out on system sizes of several hundred atoms. Here we make use of this to study the interface between Au and MgO surfaces. Atomic Au on MgO(100) shows preferential binding over surface anion sites, while the binding energy at a surface anion vacancy is significantly higher than on the stoichiometric surface. High index surfaces are used to generate kink site structures representative of extended defects and Au