Final-State Simulations of Core-Level Binding Energies at Metal-Organic Hybrid Interfaces: Artifacts Caused by Spurious Collective Electrostatic Effects.

ABSTRACT: Core-level energies are frequently calculated to explain the X-ray photoelectron spectra of metal-organic hybrid interfaces. The current paper describes how such simulations can be flawed when modeling interfaces between physisorbed organic molecules and metals. The problem occurs when applying periodic boundary conditions to correctly describe extended interfaces and simultaneously considering core hole excitations in the framework of a final-state approach to account for screening effects. Since the core hole is generated in every unit cell, an artificial dipole layer is formed. In this work, we study methane on an Al(100) surface as a deliberately chosen model system for hybrid interfaces to evaluate the impact of this computational artifact. We show that changing the supercell size lea

SUBMITTER: Taucher TC 

PROVIDER: S-EPMC7557941 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature