Although wetting transitions have been observed for helium and hydrogen on alkali metal surfaces, no finite temperature, quantum simulation studies of these systems have been able to conclusively locate a wetting transition. This paper presents such calculations for the systems H2 and D2 on Rb and Cs, using semiempirical hydrogen-hydrogen interactions and ab initio gas-surface interactions. Comparison with experiment implies that the adsorption potential is ∼10% more attractive than is predicted by current theory. Simulations of H2 adsorbing on a 15 Å thick film of Rb on Au predict that this system will show a decrease in the wetting temperature of about 1 K compared with H2 on pure Rb. The simulations reveal that a commonly used “simple model” is surprisingly accurate.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Jan 1 2003|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics