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

Bernard G Ramos1, Emily V Castriciones1

  • 1Institute 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.

Journal of Molecular Graphics & Modelling
|October 13, 2022
PubMed
Summary

This study reveals the Ag(110)/Au(110) interface is stable due to attractive metal interactions. Density functional theory calculations confirm strong d-d orbital bonding, indicating a robust interface for materials applications.

Keywords:
Density functional theoryGoldInterfacesSilverSurfacesUniversal binding energy relation

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Area of Science:

  • Materials Science
  • Surface Science
  • Computational Chemistry

Background:

  • Understanding metal interfaces is crucial for designing advanced materials.
  • The Ag(110)/Au(110) system is a model for studying metal-metal interactions.
  • Previous studies lack detailed theoretical insights into this interface's stability.

Purpose of the Study:

  • To theoretically investigate the structural and energetic properties of the Ag(110)/Au(110) interface.
  • To determine the interface stability and bonding characteristics.
  • To explore mechanical properties using computational tensile tests.

Main Methods:

  • Periodic density functional theory (DFT) with generalized gradient approximation (GGA).
  • Supercell models for pristine, non-reconstructed (110) surfaces.
  • Calculation of surface energy, structural relaxation, work of separation, and interfacial energy.
  • Rigid grain shift (RGS) framework for computational tensile tests.
  • Generalized universal binding energy relation (UBER) for fitting energy-displacement data.

Main Results:

  • Calculated surface energy and structural relaxation for clean Ag(110) and Au(110) surfaces.
  • Determined ideal work of separation (∼2.0 J/m²) and interfacial energy (∼-0.19 J/m²) for the Ag/Au interface.
  • Computational tensile tests indicated interface stability.
  • Energy calculations confirmed attractive interactions, specifically d-d orbital interactions, between Ag and Au.

Conclusions:

  • The Ag(110)/Au(110) interface exhibits inherent stability.
  • Attractive d-d orbital interactions are the primary drivers of interface bonding.
  • The findings provide a theoretical basis for the use of Ag-Au interfaces in materials science.