First-Principles Calculations of the Atomic and Electronic Structures in Au-Pd Slab Interfaces

Noboru Taguchi; Shingo Tanaka; Tomoki Akita; Masanori Kohyama; Fuminobu Hori

doi:10.4028/www.scientific.net/SSP.139.29

Paper Titles

Preface

Atomistic Simulations of the Aluminum-Silicon Interfaces under Shear Loading
p.1

Shock Loading of Bone-Inspired Metallic Nanocomposites
p.11

Hydrogen Storage in MgH₂ Matrices: An Ab-Initio Study of Mg-MgH₂ Interface
p.23

First-Principles Calculations of the Atomic and Electronic Structures in Au-Pd Slab Interfaces
p.29

In-Diffusion and Out-Diffusion of Oxygen from a Composite Containing Random Traps
p.35

Effects of Supports on Hydrogen Adsorption on Pt Clusters
p.41

First-Principles Calculations of Pd/Au(100) Interfaces with Adsorbates
p.47

In-Plane Rotated Crystal Structure in Continuous Growth of Bismuth Cuprate Superconducting Film
p.53

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First-Principles Calculations of the Atomic and Electronic Structures in Au-Pd Slab Interfaces

Abstract:

We performed first-principles calculations using the projector augmented-wave (PAW) method for Au/Pd slab interface models. The calculations of relaxed configurations and energies for the thin Pd layers (3 layers) stacking on Au (111) and Au (100) slabs with an epitaxial relationship represent that Pd overlayers have a lateral expansion in both cases. This trend is in good agreement with experimental results for Pd/Au slabs and Au-Pd core-shell nanoparticles, obtained by electron microscopy, X-ray diffraction, and positron annihilation. In addition, an intermixing configuration near the Au-Pd interface was shown to be more stable than the binary separated one.