Investigation of the electronic properties of the surface and bulk forms of gold and palladium

TL;DR

This study uses density functional theory to analyze the electronic states of bulk and surface gold and palladium, aligning computational results with experimental XPS spectra features.

Contribution

It introduces specific computational approximations that accurately model the electronic density of states of noble metal surfaces, matching experimental observations.

Findings

Calculated electronic density of states aligns with XPS spectra

Approximations improve surface state modeling

Relativistic effects are significant in the calculations

Abstract

The density of electronic states for bulk metals Au and Pd, their surfaces in the form of polycrystalline surface layers of nanometer thickness is investigated. The calculations were performed using density functional theory with pseudopotential in full relativistic approximation. Approximations have been found that provide calculations the density of electronic states of noble metal surfaces that describe the experimentally observed features of XPS spectra of the valence band of these metals.