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

2003/08/14 by J. R. Trail, D. M. Bird, M. Persson +1
Engineering · Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Density functional theory #Electronic structure #Metal #Quantum #Spin (aerodynamics) #Surface (topology) #Surface Chemistry and Catalysis #Surface and Thin Film Phenomena #Transition metal #cond-mat.mtrl-sci

paper · pdf · doi:10.1063/1.1593631

published as J. Chem. Phys. 119, 4539 (2003) · 13 pages, 9 figures

openalex publication_date 2003/08/14 · arxiv created 2009/09/30 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

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.

Citations

• Electronic damping of molecular motion at metal surfaces
• Generalized Gradient Approximation Made Simple
• Energy Loss of Atoms at Metal Surfaces due to Electron-Hole Pair Excitations: First-Principles Theory of “Chemicurrents”