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

TL;DR

This paper presents an extit{ab initio} approach combining electronic structure theory and time-dependent density functional methods to model electron-hole pair creation during atom-surface interactions, emphasizing energy conservation and spin transitions.

Contribution

It introduces a novel multi-level theoretical framework to accurately describe non-adiabatic energy transfer and spin effects in atom-metal surface collisions.

Findings

Electron-hole pair creation is modeled for H and D on Cu(111).

Energy conservation is maintained across all approximation levels.

Spin transitions significantly influence energy transfer processes.

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.