Adhesion and bonding at the Ag(110)/Au(110) interface, a DFT study

Abstract

This work reports our results on the theoretical investigation of the Ag(110)/Au(110) interface system using periodic density functional theory within the generalized gradient approximation. We considered pristine, non-reconstructed surfaces in our supercell models for the (110) surfaces. The surface energy and structural relaxation were calculated for the clean surfaces while the ideal work of separation (∼2.0 J/m²) and interfacial energy (∼-0.19 J/m²) were determined for the Ag/Au interface. Computational tensile tests in the rigid grain shift (RGS) framework were also performed and a generalized universal binding energy relation (UBER) was used to describe the energy-displacement data. Our energy calculations indicated a stable interface in the Ag(110)/Au(110) through attractive interactions between the metals characterized by the expected d-d orbital interactions.

Keywords: Density functional theory; Gold; Interfaces; Silver; Surfaces; Universal binding energy relation.