Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach

Physical Chemistry Chemical Physics : PCCP
Tao XuYun Wang

Abstract

The solvated supermolecular approach, i.e., block-localized wave function coupled with polarizable continuum model (BLW/PCM), was proposed to calculate molecular ionization potential (IP), electron affinity (EA) in the solid phase, and related electronic polarization. Via the calculations of a solvated supermolecule (5M), including four closest molecules, BLW/PCM overcomes the limitation in the calculation for the monomer PCM, that is, nearly same electronic polarization for cation (P+) and anion (P-). The solvated supermolecular approach successfully described asymmetric behaviors of P+ and P- for oligoacene crystals. In addition, we also compared two charge-localized methods, i.e., BLW and constrained density functional theory (CDFT), to calculate the molecular IP and EA in supermolecules with/without PCM. Our results demonstrate that both the BLW and CDFT correctly estimate the EA and IP values in the gas phase cluster, whereas CDFT/PCM fails to evaluate the P- value of the bulk system.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
May 18, 2000·Accounts of Chemical Research·A Hagfeldt, M Grätzel
Aug 11, 2001·Acta Crystallographica. Section C, Crystal Structure Communications·C C MattheusT T Palstra
Mar 24, 2007·Chemical Reviews·Veaceslav CoropceanuJean-Luc Brédas
Jul 28, 2007·The Journal of Physical Chemistry. a·Yirong MoYuchun Lin
Apr 25, 2008·The Journal of Chemical Physics·Naoto AndoAtsushi Nakajima
Aug 22, 2008·Journal of the American Chemical Society·Joseph E Norton, Jean-Luc Brédas
May 16, 2009·Nature·Sebastian ReinekeKarl Leo
Dec 17, 2009·Journal of the American Chemical Society·Olga Lobanova GriffithDennis L Lichtenberger
Apr 15, 2014·Journal of the American Chemical Society·Sean M RynoJean-Luc Brédas
Nov 20, 2015·Journal of Chemical Theory and Computation·Gabriele D'AvinoZoltán G Soos
Mar 13, 2012·Journal of Chemical Theory and Computation·Yirong MoWei Wu

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