Journal
PHYSICAL REVIEW B
Volume 102, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.102.115419
Keywords
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Funding
- German Research Foundation (DFG) through the Collaborative Research Center [314695032 SFB 1277]
- Alexander von Humboldt Foundation
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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.
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