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

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

doi:10.4028/www.scientific.net/SSP.139.47

Paper Titles

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

Dynamical Interaction between Thermally Activated Glide of Screw Dislocation and Self-Interstitial Clusters in Bcc Fe
p.59

The Effects of Solute Segregation on the Evolution and Strength of Dislocation Junctions
p.65

Physics Mechanisms Involved in the Formation and Recrystallization of Amorphous Regions in Si through Ion Irradiation
p.71

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

Abstract:

Atomic and electronic structures of H-adsorbed Pd overlayers on Au(100) substrates have been studied by first-principles calculations. The geometric strain effects change the electronic structure and local reactivity of the surface. The lattice strained Pd overlayers on Au surfaces have larger adsorption energies for atomic hydrogen than the unstrained Pd slabs. Adsorption energies for several adsorption sites on the models with different numbers of Pd overlayers have been analyzed from the viewpoints of strains and H-Pd and H-substrate interactions.