Excited state properties of neutral and charged ter-fluorene with and without a keto-defect

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Abstract

Stimulated by the recent experimental report of optical properties of charged oligofluorenes [S. Fratiloiu et al., J. Phys. Chem. B 210, 59845993 (2006)], we have used time-dependent density functional theory (TD-DFT) to study the electronic structure of neutral and charged ter-fluorene with and without keto-defect. We have characterized the excited states by site- and space-based representations of the density matrix. For the defectless neutral species we found typical excitons, while the first excited states of the corresponding charged species represent long-range oscillations of the electron or hole along the whole oligomer. For the neutral ketonized ter-fluorene we found trapping of the excited electron. Similarly, the unpaired electron of the anion ground' state is trapped. The excited state properties of the cation; however, are insensitive to the keto-defect.

Detaljer

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Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Atom- och molekylfysik och optik

Nyckelord

Originalspråkengelska
Sidor (från-till)849-853
TidskriftPhysica Status Solidi. B: Basic Research
Volym245
Utgåva nummer5
StatusPublished - 2008
PublikationskategoriForskning
Peer review utfördJa