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

Details Electron-hole pair creation by atoms incident on a metal surface Electron-hole pair creation by atoms incident on a metal surface

2009-09-30

arxiv.org/abs/0909.5501v1

J. Chem. Phys. 119, 4539 (2003)

Physics

Condensed Matter

Materials Science

13 pages, 9 figures

Scientific paper

10.1063/1.1593631

Electron-hole pair creation by an adsorbate incident on a metal surface is described using \textit{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 non-adiabatic 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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