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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2015
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| 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 |