Electron–hole pair creation by atoms incident on a metal surface

Electron–hole pair creation by an adsorbate incident on a metal surface is described using ab initio methods. The approach starts with standard first principles electronic structure theory, and proceeds to combine classical, quantum oscillator, and time dependent density functional methods to provide a consistent description of the nonadiabatic energy transfer from adsorbate to substrate. Of particular interest is the conservation of the total energy at each level of approximation, and the importance of a spin transition as a function of the adsorbate/surface separation. Results are presented and discussed for H and D atoms incident on the Cu(111) surface.

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