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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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Detalhes bibliográficos
Publicado no:Nano Lett
Main Authors: Egger, David A., Liu, Zhen-Fei, Neaton, Jeffrey B., Kronik, Leeor
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2015
Acesso em linha: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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