Paper Citing NAMD - Abstract
Olivier, Y.; Muccioli, L.; Lemaur, V.; Geerts, Y. H.; Zannoni, C.; Cornil, J.
Theoretical Characterization of the Structural and Hole Transport Dynamics in Liquid-Crystalline Phthalocyanine Stacks
JOURNAL OF PHYSICAL CHEMISTRY B, 113:14102-14111, OCT 29 2009
We present a joint molecular dynamics (MD)/kinetic Monte Carlo (KMC) study aimed at the atomistic description of charge transport in stacks of liquid-crystalline tetraalkoxy-substituted, metal-free phthalocyanines. The molecular dynamics simulations reproduce. the major structural features of the mesophases, in particular, a phase transition around 40 K between the rectangular and hexagonal phases. Charge transport simulations based on a Monte Carlo algorithm show an increase by 2 orders of magnitude in the hole mobility when accounting for the rotational and translational dynamics. The results point to the formation of dynamical structural defects along the columns.
