Energetics and Vibrational States for Hydrogen on Pt(111)

Details Energetics and Vibrational States for Hydrogen on Pt(111) Energetics and Vibrational States for Hydrogen on Pt(111)

2001-12-05

arxiv.org/abs/cond-mat/0112074v3

Physics

Condensed Matter

Statistical Mechanics

In press at Phys. Rev. Lett - to appear in April 2002

Scientific paper

10.1103/PhysRevLett.88.136101

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 68meV 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.

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