Quantum-mechanical calculation of H on Ni(001) using a model potential based on first-principles calculations
- 15 July 1997
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 56 (4), 2258-2266
- https://doi.org/10.1103/physrevb.56.2258
Abstract
First-principles density-functional calculations of hydrogen adsorption on the Ni (001) surface have been performed in order to get a better understanding of adsorption and diffusion of hydrogen on metal surfaces. We find good agreement with experiments for the adsorption energy, binding distance, and barrier height for diffusion at room temperature. A model potential is fitted to the first-principles data points using the simulated annealing technique and the hydrogen band structure is derived by solving the three-dimensional Schrödinger equation. We find vibrational excitation energies slightly too high, with about 10%, compared with experiments and very narrow hydrogen bands. The experimentally observed absence of a pronounced isotope effect for hydrogen diffusion at low temperatures is discussed in terms of tunneling in a static three-dimensional potential.Keywords
This publication has 39 references indexed in Scilit:
- Surface diffusion of H on Ni(100): Interpretation of the transition temperaturePhysical Review B, 1995
- Quantum Monte Carlo study of surface diffusionPhysical Review B, 1995
- Theory of Surface Diffusion: Crossover from Classical to Quantum RegimePhysical Review Letters, 1994
- H diffusion on Ni(100): A quantum Monte Carlo simulationPhysical Review Letters, 1993
- Surface diffusion of hydrogen on Ni(100): An experimental observation of quantum tunneling diffusionPhysical Review Letters, 1992
- Diffusion of 1H and 2H on the Ni(111) and (100) planesSurface Science, 1991
- Calculation of hydrogen dissociation pathways on nickel using the embedded atom methodJournal of the Less Common Metals, 1987
- Anomalous isotope dependence of hydrogen diffusion rates on tungsten (110) surfaces: Implications for lattice–hydrogen interactionsThe Journal of Chemical Physics, 1987
- Coverage dependence and isotope effect in quantum surface diffusionPhysical Review B, 1985
- Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metalsPhysical Review B, 1984