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

Abstract

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.

13 pages, 9 figures

References in corpus (2)

• Energy loss of atoms at metal surfaces due to electron-hole pair excitations: First-principles theory of "chemicurrents"
• Electronic damping of molecular motion at metal surfaces

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• Vibrational Relaxation at a Metal Surface: Electronic Friction Versus Classical Master Equations
• Mixed quantum-classical dynamics using collective electronic variables: A better alternative to electronic friction theories
• Memory effects in non-adiabatic molecular dynamics at metal surfaces
• Dissipation of the excess energy of the adsorbate- thermalization via electron transfer
• Quantum corrected Langevin dynamics for adsorbates on metal surfaces interacting with hot electrons
• Configuration interaction approaches for solving quantum impurity models
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