Au/TiO2(110) Interfacial Reconstruction Stability from ab Initio

We determine the stability and properties of interfaces of low-index Au surfaces adhered to TiO2(110), using density functional theory energy density calculations. We consider Au(100) and Au(111) epitaxies on rutile TiO2(110) surface, as observed in experiments. For each epitaxy, we consider several different interfaces: Au(111)//TiO2(110) and Au(100)//TiO2(110), with and without bridging oxygen, Au(111) on 1 x 2 added-row TiO2(110) reconstruction, and Au(111) on a proposed 1 x 2 TiO reconstruction. The density functional theory energy density method computes the energy changes on each of the atoms while forming the interface and evaluates the work of adhesion to determine the equilibrium interfacial structure.