Charge mobility of discotic mesophases: A multiscale quantum/classical study

A correlation is established between the molecular structure and charge mobility of discotic mesophases of hexabenzocoronene derivatives by combining electronic structure calculations, Molecular Dynamics, and kinetic Monte Carlo simulations. It is demonstrated that this multiscale approach can provi...

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Bibliographic Details
Published in:arXiv.org 2007-01
Main Authors: Kirkpatrick, J, Marcon, V, Nelson, J, Kremer, K, Andrienko, D
Format: Article
Language:English
Subjects:
Charge materials
Charge transport
Computer simulation
Correlation analysis
Electronic structure
Mesophase
Molecular dynamics
Molecular structure
Monte Carlo simulation
Multiscale analysis
Organic materials
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Summary:A correlation is established between the molecular structure and charge mobility of discotic mesophases of hexabenzocoronene derivatives by combining electronic structure calculations, Molecular Dynamics, and kinetic Monte Carlo simulations. It is demonstrated that this multiscale approach can provide an accurate ab-initio description of charge transport in organic materials.
ISSN:2331-8422
DOI:10.48550/arxiv.0701382