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

Abstract

The breakdown 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 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 paper, 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 level are presented. Finally, we show that spin polarization and relativistic effects can have sizable effects on these friction coefficients for some elements. ; N.G. is grateful for his research stay in San Sebastian that has been cofunded by the Erasmus+ programme of the European Union. J.M. acknowledges financial support from the Netherlands Organisation for Scientific Research (NWO) under VIDI Grant No. 723.014.009. J.I.J. acknowledges financial support by the Gobierno Vasco-UPV/EHU Project No. IT1246-19, and the Spanish Ministerio de Ciencia e Innovación [Grant No. PID2019-107396GBI00/AEI/10.13039/501100011033]. ; Peer reviewed