Au/TiO2(110) interfacial reconstruction stability from ab initio

TL;DR

This study uses density functional theory to analyze the stability and properties of gold-titanium dioxide interfaces, considering various epitaxial configurations and reconstructions, to understand their equilibrium structures.

Contribution

It introduces a density functional theory energy density approach to evaluate the stability of different Au/TiO2(110) interfaces with various reconstructions.

Findings

Identifies the most stable Au/TiO2(110) interface configurations.

Quantifies the energy changes associated with different interface reconstructions.

Provides insights into the interfacial bonding and stability mechanisms.

Abstract

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 1x2 added-row TiO2(110) reconstruction, and Au(111) on a proposed 1x2 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.