Phys. Rev. Lett. 98, 227402 (2007) [4 pages]Charge Mobility of Discotic Mesophases: A Multiscale Quantum and Classical StudyReceived 10 January 2007; published 31 May 2007 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. © 2007 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.98.227402
DOI:
10.1103/PhysRevLett.98.227402
PACS:
85.60.Bt, 61.30.−v, 72.80.Le, 73.50.−h
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