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Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

[Image: see text] A key quantity for molecule–metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy leve...

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Publicat a:Nano Lett
Autors principals: Egger, David A., Liu, Zhen-Fei, Neaton, Jeffrey B., Kronik, Leeor
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2015
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC4392703/
https://ncbi.nlm.nih.gov/pubmed/25741626
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/nl504863r
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