Charge-transfer coupling of an embedded pentacene dimer with the surrounding crystal matrix
| Autor: | Mateusz Snamina, Piotr Petelenz |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2015 |
| Předmět: |
Coupling
Chemistry Dimer Ab initio Charge (physics) Molecular physics Surfaces Coatings and Films Electronic Optical and Magnetic Materials Crystal Pentacene chemistry.chemical_compound General Energy Physics::Atomic and Molecular Clusters Cluster (physics) Molecule Condensed Matter::Strongly Correlated Electrons Physical and Theoretical Chemistry Atomic physics |
| Popis: | Singlet exciton fission in pentacene is commonly described in terms of the dimer model, containing some adjustable parameters that implicitly account for the influence of the crystalline environment. Here we use state-of-the-art results published by other authors to base the dimer model on strictly ab initio input, and consistently extend it, explicitly including the interaction with the surrounding crystal matrix. In the multiscale approach that ensues, the molecular pair residing at the center of the model cluster is identified with the dimer for which the ab initio results are available. The main environmental effects are attributed to electrostatic stabilization of the dimer charge transfer (CT) states and to CT coupling between the dimer and the adjacent molecules. According to our calculations, this latter coupling stabilizes the lowest Frenkel state so that its energy becomes lower than that of the triplet-pair (tt) state, in dramatic contrast to the situation in an isolated dimer. The interpretati... |
| Databáze: | OpenAIRE |
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