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Scattering of rare-gas atoms at a metal surface: evidence of anticorrugation of the helium-atom potential-energy surface and the surface electron density
Max Petersen, Steffen Wilke, Paolo Ruggerone +2
Recent measurements of the scattering of He and Ne atoms at Rh(110) suggest that these two rare-gas atoms measure a qualitatively different surface corrugation: While Ne atom scatt…
Potential Energy Surface for H_2 Dissociation over Pd(100)
Steffen Wilke, Matthias Scheffler
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (…
Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN
Bernd Kohler, Steffen Wilke, Matthias Scheffler +2
Following the approach of Yu, Singh, and Krakauer [Phys. Rev. B 43 (1991) 6411] we extended the linearized augmented plane wave code WIEN of Blaha, Schwarz, and coworkers by the ev…
Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): Steering and Steric Effects
Axel Gross, Steffen Wilke, Matthias Scheffler
We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density funct…
Frustrated H-induced Instability of Mo(110)
P. Ruggerone, B. Kohler, S. Wilke +1
The large interest in the properties of transition metal surfaces has been recently fostered by inelastic helium atom scattering experiments carried out by Hulpke and Luedecke. Sha…