Electronic friction coefficients from the atom-in-jellium model for $Z=1-92$

TL;DR

This paper extends the calculation of electronic friction coefficients using the atom-in-jellium model across the entire periodic table, incorporating gradient, spin, and relativistic effects for improved accuracy.

Contribution

It provides a comprehensive set of friction coefficients for all elements ($Z=1-92$), including effects of electron density gradients, spin polarization, and relativity, which were previously limited.

Findings

Friction coefficients are now available for all elements ($Z=1-92$).

Including GGA, spin, and relativistic effects significantly impacts certain elements.

Results enhance the accuracy of electronic friction models in chemical dynamics.

Abstract

The break-down of the Born-Oppenheimer approximation is an important topic in chemical dynamics on metal surfaces. In this context, the most frequently used "work-horse" is electronic friction theory, commonly relying on friction coefficients obtained from density functional theory (DFT) calculations from the early 80s based on the atom-in-jellium model. However, results are only available for a limited set of jellium densities and elements ($Z=1-18$). In this work, these calculations are revisited by investigating the corresponding friction coefficients for the entire periodic table ($Z=1-92$). Furthermore, friction coefficients obtained by including the electron density gradient on the Generalized Gradient Approximation (GGA) level are presented. Finally, we show that spin polarization and relativistic effects can have sizeable effects on these friction coefficients for some elements.