Influence of Structural Dynamics on Polarization Energies in Anthracene Single Crystals
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- 作者：Nicolas G. Martinelli ; Julien Id ; Roel S. Snchez-Carrera ; Veaceslav Coropceanu ; Jean-Luc Brdas ; Laurent Ducasse ; Frdric Castet ; Jrme Cornil ; David Beljonne
- 刊名：Journal of Physical Chemistry C
- 出版年：2010
- 出版时间：December 9, 2010
- 年：2010
- 卷：114
- 期：48
- 页码：20678-20685
- 全文大小：237K
- 年卷期：v.114,no.48(December 9, 2010)
- ISSN：1932-7455
文摘
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.