English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

First principles simulation of x-ray photoemission spectroscopy (XPS) is animportant tool in the challenging interpretation and assignment of XPS data ofmetal-organic interfaces. We investigate the origin of the disagreement betweenXPS simulation and experiment for the azulene molecule adsorbed on Ag(111). Wesystematically eliminate possible causes for this discrepancy, including errorsin the structural model and finite size effects in periodic boundaryconditions. By analysis of the electronic structure in the ground-state and thecore-hole excited-state, we are able to trace the error back to artificialcharge transfer between adsorbed molecule and metal surface. This is caused bythe self-interaction error of common exchange-correlation functionals. Thiserror is not remedied by standard hybrid or range-separated hybrid functionals.We employ an ad hoc self-interaction error correction based on molecularorbital projection, that exposes this issue and is able to recover the correctexperimental behaviour. The charge transfer artefact also negatively affectsthe prediction of X-ray absorption spectra for this system. Both the simulatedphotoemisson and x-ray absorption spectra show a better agreement withexperimental data, once the ad hoc correction is employed. Similarcore-hole-induced charge artefacts may affect core-level simulations atmetal-organic interfaces more generally.

Self-interaction error induces spurious charge transfer artefacts in  core-level simulations of x-ray photoemission and absorption spectroscopy of  metal-organic interfaces