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

[Image: see text] 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...

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Detalhes bibliográficos
Publicado no:ACS Omega
Main Authors: Taucher, Thomas C., Hofmann, Oliver T., Zojer, Egbert
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2020
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7557941/
https://ncbi.nlm.nih.gov/pubmed/33073112
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.0c03209
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