Electronic properties of H on vicinal Pt surfaces: First-principles study

Timo Vehviläinen, Petri Salo, Tapio Ala-Nissilä, See-Chen Ying

Research output: Contribution to journalArticleScientificpeer-review

11 Citations (Scopus)
18 Downloads (Pure)

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.
Original languageEnglish
Article number035403
Pages (from-to)1-7
JournalPhysical Review B
Volume80
Issue number3
DOIs
Publication statusPublished - 2009
MoE publication typeA1 Journal article-refereed

Keywords

  • adatoms on surfaces
  • first-principles calculations
  • hydrogen
  • platinum
  • surface diffusion

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