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Supramolecular structure of perylene tetracarboxdiimides
Author(s) -
Marcon V.,
Kirkpatrick J.,
Pisula W.,
Andrienko D.
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200743436
Subject(s) - perylene , molecular dynamics , supramolecular chemistry , chemical physics , kinetic monte carlo , materials science , monte carlo method , chemistry , computational chemistry , crystallography , molecule , crystal structure , organic chemistry , mathematics , statistics
Using atomistic molecular dynamics (MD) simulations we study the columnar phases of perylene tetracarboxdiimides (PDI) and establish correlations between the molecular structure, packing, and dynamical properties of these materials. Combining electronic structure calculations, MD and kinetic Monte Carlo simulations, a correlation is then established between molecular structure and charge mobility of columnar mesophases of perylene tetracarboxdiimide derivatives. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)