Electronic Structure of Metal/Molecule//Metal Junctions: A Density Functional Theory Study of the Influence of the Molecular Terminal Group
We report on density functional theory calculations of the electronic structure of Au(111)/molecule//Au(111) junctions in which thiol molecules are chemically bound at one end to a gold electrode (the “substrate”), while the other end has a separation of a few to several angstroms from a second gold...
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| Veröffentlicht in: | The journal of physical chemistry. B 2006-03, Vol.110 (8), p.3493-3498 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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