Physics – Condensed Matter – Materials Science
Scientific paper
2009-03-02
Phys. Rev. B 80, 035403 (2009)
Physics
Condensed Matter
Materials Science
8 pages with 5 figures and 3 tables. In version 2, there have been made some minor changes and a bigger one in Section III.A.1
Scientific paper
10.1103/PhysRevB.80.035403
In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D PES's) as well as local electronic density of states on various adsorption sites are obtained. The results show that the steps modify the PES considerably. The effect is nonlocal and extends into the region of the (111) terraces. We also find that different type of steps have different kind of influence on the PES when compared to the one of the ideal Pt(111) surface. The full 3D PES's calculated in this work provide a starting point for the theoretical study of vibrational and diffusive dynamics of H adatoms adsorbed on these vicinal surfaces.
Ala-Nissila Tapio
Salo Petri
Vehviläinen T.
Ying See-Chen
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