Energetics and Vibrational States for Hydrogen on Pt(111)
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2002
Major/Subject
Mcode
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Language
en
Pages
136101/1-4
Series
Physical Review Letters, Volume 88, Issue 13
Abstract
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.Description
Keywords
first-principles calculations, electron energy loss spectroscopy, vibrations of adsorbed molecules, surface diffusion, hydrogen, platinum
Other note
Citation
Badescu, S. C. & Salo, P. & Ala-Nissilä, Tapio & Ying, S. C. & Jacobi, K. & Wang, Y. & Bedürftig, K. & Ertl, G.. 2002. Energetics and Vibrational States for Hydrogen on Pt(111). Physical Review Letters. Volume 88, Issue 13. P. 136101/1-4. ISSN 0031-9007 (printed). DOI: 10.1103/physrevlett.88.136101.
