Polarization energies in oligoacene semiconductor crystals

Journal of the American Chemical Society
Joseph E Norton, Jean-Luc Brédas

Abstract

Characterization of the electronically polarized environment and the nuclear relaxation that accompanies charge carriers is fundamental to charge transport in crystalline, polycrystalline, and amorphous organic solids. To study the polarization effects of localized charged carriers, we use quantum/classical QM/MM approaches with charge redistribution and polarizable force field schemes and apply them to crystals of naphthalene through pentacene. We describe the results of a comprehensive investigation of the electronic polarization energies in molecular crystal structures of these oligoacenes and discuss as well the evolution of the nuclear relaxation energies calculated for model oligoacene systems.

Citations

Jan 10, 2013·Journal of the American Chemical Society·Sebastian T HoffmannAnna Köhler
Jan 29, 2009·Journal of the American Chemical Society·M Carmen Ruiz DelgadoJean-Luc Brédas
Apr 21, 2009·Journal of the American Chemical Society·Simone Di MottaChiara Castiglioni
Jul 28, 2013·The Journal of Physical Chemistry. a·Ruifa Jin, Jingping Zhang
Aug 19, 2011·Nature Communications·Anatoliy N SokolovAlán Aspuru-Guzik
May 8, 2009·Physical Chemistry Chemical Physics : PCCP·J C Sancho-García, A J Pérez-Jiménez
Feb 4, 2010·Physical Chemistry Chemical Physics : PCCP·Daniele FazziFabrizia Negri
Apr 2, 2010·Physical Chemistry Chemical Physics : PCCP·David SemrouniCarine Clavaguéra
Aug 18, 2010·Physical Chemistry Chemical Physics : PCCP·Oliver L A Monti, Mary P Steele
Jul 24, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Li-Li ShiZhi-Jian Wu
Oct 7, 2011·Physical Chemistry Chemical Physics : PCCP·Xian-Kai ChenJian-Xun Fan
Feb 18, 2012·Physical Chemistry Chemical Physics : PCCP·Andreas FuchsChristian Lennartz
Nov 20, 2015·Journal of Chemical Theory and Computation·Gabriele D'AvinoZoltán G Soos
Mar 11, 2014·Journal of Chemical Theory and Computation·Vera StehrCarsten Deibel
Feb 16, 2010·The Journal of Chemical Physics·Roderick C I MackenzieJenny Nelson
Mar 31, 2016·The Journal of Physical Chemistry. a·Jian-Xun FanAi-Min Ren
Sep 24, 2016·The Journal of Physical Chemistry Letters·Christoph SchoberHarald Oberhofer
Jan 26, 2017·Physical Chemistry Chemical Physics : PCCP·Lingyun ZhuZhixiang Wei
Apr 18, 2018·Advanced Materials·Leeor Kronik, Stephan Kümmel
Oct 13, 2017·Physical Chemistry Chemical Physics : PCCP·Daoyuan ZhengGuangjiu Zhao
Sep 8, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Gabriele D'AvinoDavid Beljonne
Feb 9, 2016·Chemical Record : an Official Publication of the Chemical Society of Japan ... [et Al.]·Peng SongMengtao Sun
Dec 10, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Yuki Nagata

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