Diffusion of atomic hydrogen on Cu(001) is studied theoretically using first-principles density-functional calculations. At low temperatures, our calculated quantum tunneling rates agree with experimental results if couplings to the lattice and the nonadiabatic response of the electronic degrees of freedom are properly taken into account. The apparent lack of tunneling from the lowest vibrationally excited state at elevated temperatures can be understood from a more detailed investigation of the relative contributions from different vibrational states as a function of temperature.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Aug 2004|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics