First-Principles Calculations of Pd/Au(100) Interfaces with Adsorbates |
| Journal |
Solid State Phenomena (Volume 139) |
| Volume |
Theory, Modeling and Numerical Simulation |
| Edited by |
Veena Tikare, Graeme E. Murch, Frédéric Soisson and Jeung Ku Kang |
| Pages |
47-52 |
| DOI |
10.4028/www.scientific.net/SSP.139.47 |
| Online since |
April, 2008 |
| Authors |
Shingo Tanaka,
Noboru Taguchi,
Tomoki Akita,
Fuminobu Hori,
Masanori Kohyama
|
| Keywords |
Au, First Principles Calculation, Interface, Pd, Reactivity |
| 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. |
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