van Setten, Michiel J. and Xenioti, Dimitra and Alouani, Mebarek and Evers, Ferdinand and Korytar, Richard (2019) Incommensurate Quantum Size Oscillations of Oligoacene Wires Adsorbed on Au(111). JOURNAL OF PHYSICAL CHEMISTRY C, 123 (14). pp. 8902-8907. ISSN 1932-7447,
Full text not available from this repository. (Request a copy)Abstract
Acenes have attracted interest for a long time partly because of their electronic structure and partly because they are expected to show interesting correlation effects. For the isolated molecules, our recent theoretical work suggests a possibility for oscillations of the excitation gaps with the length of the molecule. In view of the recent experimental progress of on-surface synthesis, we employ the density functional theory to investigate here the fate of these oscillations for oligoacenes adsorbed on a Au(111) surface. We show that the surface perturbs the oligoacene gaps seen in isolation only weakly, implying that incommensurate oscillations survive. Effects beyond the density functional description (correlations, charging effects) are discussed.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | APPROXIMATION; POLYACENE; ACENES; GW; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics Physics > Institute of Theroretical Physics > Chair Professor Grifoni > Group Ferdinand Evers |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Apr 2020 06:43 |
| Last Modified: | 14 Apr 2020 06:43 |
| URI: | https://pred.uni-regensburg.de/id/eprint/27174 |
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