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          Institute: Fritz-Haber-Institut     Collection: Physical Chemistry     Display Documents



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ID: 8254.0, Fritz-Haber-Institut / Physical Chemistry
Energetics and vibrational states for hydrogen on Pt(111)
Authors:Badescu, Stefan C.; Salo, Petri; Ala-Nissilä, Tapio; Ying, See-Chen; Jacobi, Karl; Wang, Yuemin; Bedürftig, Kolja; Ertl, Gerhard
Language:English
Date of Publication (YYYY-MM-DD):2002-03-14
Title of Journal:Physical Review Letters
Journal Abbrev.:Phys. Rev. Lett.
Volume:88
Issue / Number:13
Start Page:136101-1
End Page:136101-4
Corporate Body:The American Physical Society
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional adiabatic potential energy surface obtained from first-principles calculations. For coverages less than three quarters of a monolayer, the observed experimental high-resolution electron peaks at 31 and 68 meV are in excellent agreement with the theoretical transitions between selected bands. Our results convincingly demonstrate the need to go beyond the local harmonic oscillator picture to understand the dynamics of this system.
Free Keywords:FIRST-PRINCIPLES; BRILLOUIN-ZONE; SPECIAL POINTS; ADSORPTION; NI(111); SURFACE, PSEUDOPOTENTIALS; DIFFUSION; PD(111); CHEMISORPTION
External Publication Status:published
Document Type:Article
Communicated by:Gerhard Ertl
Affiliations:Fritz-Haber-Institut/Physical Chemistry
External Affiliations:1. Helsinki Institute of Physics and Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, FIN-02015 HUT, Espoo, Finland;
2. Department of Physics, Brown University, Providence, RI 02912-1843, USA
Identifiers:DOI:10.1103/PhysRevLett.88.136101
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