Title:
Interface energetics and level alignment at covalent metal-molecule junctions: pi-conjugated thiols on gold
Interface energetics and level alignment at covalent metal-molecule junctions: pi-conjugated thiols on gold
| dc.contributor.author | Heimel, Georg | en_US |
| dc.contributor.author | Romaner, Lorenz | en_US |
| dc.contributor.author | Zojer, Egbert | en_US |
| dc.contributor.author | Brédas, Jean-Luc | en_US |
| dc.contributor.corporatename | Georgia Institute of Technology. Center for Organic Photonics and Electronics | en_US |
| dc.date.accessioned | 2013-01-10T14:31:19Z | |
| dc.date.available | 2013-01-10T14:31:19Z | |
| dc.date.issued | 2006-05 | |
| dc.description | © 2006 American Physical Society. The electronic version of this article is the complete one and can be found online at: http://link.aps.org/doi/10.1103/PhysRevLett.96.196806 | en_US |
| dc.description | DOI: 10.1103/PhysRevLett.96.196806 | en_US |
| dc.description.abstract | The energetics at the interfaces between metal and monolayers of covalently bound organic molecules is studied theoretically. Despite the molecules under consideration displaying very different frontier orbital energies, the highest occupied molecular levels are found to be pinned at a constant energy offset with respect to the metal Fermi level. In contrast, the molecular properties strongly impact the metal work function. These interfacial phenomena are rationalized in terms of charge fluctuations and electrostatics at the atomic length scale as determined by first-principles calculations. | en_US |
| dc.identifier.citation | Heimel, G.; Romaner, L.; Bredas, Jean-Luc and Zojer, Egbert, "Interface energetics and level alignment at covalent metal-molecule junctions: pi-conjugated thiols on gold," Physical Review Letters, 96, 19, (May 19 2006). | en_US |
| dc.identifier.doi | 10.1103/PhysRevLett.96.196806 | en_US |
| dc.identifier.issn | 0031-9007 (print) | |
| dc.identifier.issn | 1079-7114 (online) | |
| dc.identifier.uri | http://hdl.handle.net/1853/45729 | |
| dc.language.iso | en_US | en_US |
| dc.publisher | Georgia Institute of Technology | en_US |
| dc.publisher.original | American Physical Society | en_US |
| dc.subject | Adsorption | en_US |
| dc.subject | Density functional theory | en_US |
| dc.subject | Organic molecules | en_US |
| dc.subject | Work function | en_US |
| dc.title | Interface energetics and level alignment at covalent metal-molecule junctions: pi-conjugated thiols on gold | en_US |
| dc.type | Text | |
| dc.type.genre | Article | |
| dspace.entity.type | Publication | |
| local.contributor.author | Brédas, Jean-Luc | |
| local.contributor.corporatename | Center for Organic Photonics and Electronics | |
| relation.isAuthorOfPublication | 4d846669-7bb3-480a-8267-9b1cd9ff38d2 | |
| relation.isOrgUnitOfPublication | 43f8dc5f-0678-4f07-b44a-edbf587c338f |
Files
Original bundle
1 - 1 of 1