Influence of structural dynamics on polarization energies in anthracene single crystals

Nicolas G. Martinelli, Julien Idé, Roel S. Sánchez-Carrera, Veaceslav Coropceanu, Jean Luc Brédas, Laurent Ducasse, Frédéric Castet, Jérome Cornil, David Beljonne*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

93 Scopus citations


Normal mode sampling and molecular dynamics simulations are coupled to a valence-bond/Hartree-Fock approach to evaluate the impact of the lattice and molecular vibrations on site energies in anthracene single crystals. The calculations are conducted in the temperature range 0-400 K and show substantial contributions from high-frequency modes, which calls for a quantum-mechanical model even at room temperature. External reorganization energies are also obtained from these modeling studies and found to be much smaller than their internal counterparts. Implications for charge transport in organic single crystals are discussed.

Original languageEnglish (US)
Pages (from-to)20678-20685
Number of pages8
Issue number48
StatePublished - Dec 9 2010
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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