Hernangomez-Perez, Daniel and Schloer, Jakob and Egger, David A. and Patera, Laerte L. and Repp, Jascha and Evers, Ferdinand (2020) Reorganization energy and polaronic effects of pentacene on NaCl films. PHYSICAL REVIEW B, 102 (11): 115419. ISSN 2469-9950, 2469-9969
Full text not available from this repository. (Request a copy)Abstract
Due to recent advances in scanning-probe technology, the electronic structure of individual molecules can now also be investigated if they are immobilized by adsorption on nonconductive substrates. As a consequence, different molecular charge states are now experimentally accessible. Thus motivated, we investigate as an experimentally relevant example the electronic and structural properties of a NaCl(001) surface with and without pentacene adsorbed (neutral and charged) by employing density-functional theory. We estimate the polaronic reorganization energy to be E-reorg similar or equal to 0.8 - 1.0 eV, consistent with experimental results obtained for molecules of similar size. To account for environmental effects on this estimate, different models for charge screening are compared. Finally, we calculate the density profile of one of the frontier orbitals for different occupations and confirm the experimentally observed localization of the charge density upon charging and relaxation of molecule-insulator interface from ab initio calculations.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CRYSTALS; SURFACES; ATOM; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics Physics > Institute of Theroretical Physics > Chair Professor Grifoni > Group David Egger Physics > Institute of Experimental and Applied Physics Physics > Institute of Experimental and Applied Physics > Chair Professor Giessibl > Group Jascha Repp |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 11 Mar 2021 12:09 |
| Last Modified: | 11 Mar 2021 12:09 |
| URI: | https://pred.uni-regensburg.de/id/eprint/43787 |
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