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

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    Author(s)
    Xu, Tao
    Wang, Wenliang
    Yin, Shiwei
    Wang, Yun
    Griffith University Author(s)
    Wang, Yun
    Year published
    2017
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    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 ...
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    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.
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    Journal Title
    Physical Chemistry Chemical Physics
    Volume
    19
    Issue
    22
    DOI
    https://doi.org/10.1039/c7cp01534h
    Copyright Statement
    © 2017 Royal Society of Chemistry. This is the author-manuscript version of this paper. Reproduced in accordance with the copyright policy of the publisher. Please refer to the journal website for access to the definitive, published version.
    Subject
    Electroanalytical Chemistry
    Physical Sciences
    Chemical Sciences
    Engineering
    Publication URI
    http://hdl.handle.net/10072/346777
    Collection
    • Journal articles

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