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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Detalles Bibliográficos
Autores principales: Egger, David A., Liu, Zhen-Fei, Neaton, Jeffrey B., Kronik, Leeor
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2015
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4392703/
https://www.ncbi.nlm.nih.gov/pubmed/25741626
http://dx.doi.org/10.1021/nl504863r

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4392703/
https://www.ncbi.nlm.nih.gov/pubmed/25741626
http://dx.doi.org/10.1021/nl504863r

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