Hole Localization in Molecular Crystals From Hybrid Density Functional Theory

We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate the many-electron self-interaction error. With small organic...

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Bibliographic Details
Published in:arXiv.org 2011-05
Main Authors: Na Sai, Barbara, Paul F, Leung, Kevin
Format: Article
Language:English
Subjects:
Computation
Crystals
Density functional theory
Dimers
First principles
Ionization potentials
Organic chemistry
Online Access:Get full text
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Summary:We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate the many-electron self-interaction error. With small organic molecules, we show that this scheme gives accurate descriptions of ionization and dimer dissociation. We demonstrate that the excess hole in perfect molecular crystals form self-trapped molecular polarons. The predicted absolute ionization potentials of both localized and delocalized holes are consistent with experimental values.
ISSN:2331-8422
DOI:10.48550/arxiv.1105.0408