Electronic properties of H on vicinal Pt surfaces: First-principles study
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© 2009 American Physical Society (APS). http://www.aps.org
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Date
2009
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en
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035403/1-7
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Physical Review B, Volume 80, Issue 3
Abstract
In this work, we use the first-principles 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.Description
Keywords
first-principles calculations, adatoms on surfaces, surface diffusion, platinum, hydrogen
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Citation
Vehviläinen, T. & Salo, P. & Ala-Nissilä, Tapio & Ying, S. C. 2009. Electronic properties of H on vicinal Pt surfaces: First-principles study. Physical Review B. Volume 80, Issue 3. P. 035403/1-7. ISSN 1098-0121 (printed). DOI: 10.1103/physrevb.80.035403.