Browsing by Author "Bedürftig, K."

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Energetics and Vibrational States for Hydrogen on Pt(111)
(2002) Badescu, S. C.; Salo, P.; Ala-Nissilä, Tapio; Ying, S. C.; Jacobi, K.; Wang, Y.; Bedürftig, K.; Ertl, G.
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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.
Vibrational states of a H monolayer on the Pt(111) surface
(2003) Badescu, S. C.; Jacobi, K.; Wang, Y.; Bedürftig, K.; Ertl, G.; Salo, P.; Ala-Nissilä, Tapio; Ying, S. C.
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
We present high-resolution electron energy-loss data and theoretical modeling for the vibrational properties of an atomic monolayer of H (D) on the Pt(111) surface. Experimentally we find three loss peaks, in contrast with two peaks visible in the low-coverage case. A three-dimensional adiabatic potential-energy surface at full coverage of hydrogen is obtained through first-principles calculations. When the zero-point energy effects are included, the minimum energy adsorption site is found to be the fcc site just as in the low-coverage case. Vibrational band states for motion in this potential-energy surface are computed and the excited states associated with the observed loss peaks identified.