Reorganization energy and polaronic effects of pentacene on NaCl films

Daniel Hernangómez-Pérez, Jakob Schlör, David A. Egger, Laerte L. Patera, Jascha Repp, and Ferdinand Evers
Phys. Rev. B 102, 115419 – Published 17 September 2020

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 Ereog0.81.0 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.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
11 More
  • Received 10 May 2020
  • Revised 4 August 2020
  • Accepted 8 September 2020

DOI:https://doi.org/10.1103/PhysRevB.102.115419

©2020 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & OpticalCondensed Matter, Materials & Applied Physics

Authors & Affiliations

Daniel Hernangómez-Pérez1,2,*, Jakob Schlör1, David A. Egger1,3, Laerte L. Patera4, Jascha Repp4, and Ferdinand Evers1,†

  • 1Institute of Theoretical Physics, University of Regensburg, 93040 Regensburg, Germany
  • 2Department of Materials and Interfaces, Weizmann Institute of Science, Rehovot 7610001, Israel
  • 3Department of Physics, Technical University of Munich, 85748 Garching, Germany
  • 4Institute of Experimental and Applied Physics, University of Regensburg, 93040 Regensburg, Germany

  • *daniel.hernangomez@weizmann.ac.il
  • ferdinand.evers@ur.de

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 102, Iss. 11 — 15 September 2020

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×