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

Bernard G Ramos; Emily V Castriciones

doi:10.1016/j.jmgm.2022.108342

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

J Mol Graph Model. 2023 Jan:118:108342. doi: 10.1016/j.jmgm.2022.108342. Epub 2022 Sep 28.

Authors

Bernard G Ramos¹, Emily V Castriciones²

Affiliations

¹ Institute of Chemistry, College of Science, University of the Philippines-Diliman, Quezon City, 1101, Philippines; Natural Sciences Research Institute, College of Science, University of the Philippines-Diliman, Quezon City, 1101, Philippines.
² Institute of Chemistry, College of Science, University of the Philippines-Diliman, Quezon City, 1101, Philippines; Natural Sciences Research Institute, College of Science, University of the Philippines-Diliman, Quezon City, 1101, Philippines. Electronic address: evcastriciones@up.edu.ph.

PMID: 36228515
DOI: 10.1016/j.jmgm.2022.108342

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.