First-Principles Calculations of Pd/Au(100) Interfaces with Adsorbates
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.
Veena Tikare, Graeme E. Murch, Frédéric Soisson and Jeung Ku Kang
S. Tanaka et al., "First-Principles Calculations of Pd/Au(100) Interfaces with Adsorbates", Solid State Phenomena, Vol. 139, pp. 47-52, 2008