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Energetics and vibrational states for hydrogen on Pt(111)

MPS-Authors
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Jacobi,  Karl
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Wang,  Yuemin
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Bedürftig,  Kolja
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Ertl,  Gerhard
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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8254.pdf
(Preprint), 187KB

e136101.pdf
(Publisher version), 172KB

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Citation

Badescu, S. C., Salo, P., Ala-Nissilä, T., Ying, S.-C., Jacobi, K., Wang, Y., et al. (2002). Energetics and vibrational states for hydrogen on Pt(111). Physical Review Letters, 88(13), 136101-1-136101-4. doi:10.1103/PhysRevLett.88.136101.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0011-15B1-E
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.