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

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

2007-01-16

arxiv.org/abs/cond-mat/0701382v1

Phys. Rev. Lett., 98, 227402, 2007

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevLett.98.227402

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.

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