Laboratory for Chemistry of Novel Materials, University of Mons-Hainaut, Place du Parc 20, BE-7000 Mons, Belgium.
J Phys Chem B. 2009 Oct 29;113(43):14102-11. doi: 10.1021/jp9061169.
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 340 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.
我们提出了一项联合分子动力学（MD）/动力学蒙特卡罗（KMC）研究，旨在对液体晶状四烷氧基取代的无金属酞菁堆积层中的电荷输运进行原子级描述。分子动力学模拟再现了中间相的主要结构特征，特别是在 340 K 左右矩形相和六方相之间的相转变。基于蒙特卡罗算法的电荷输运模拟表明，当考虑旋转和平移动力学时，空穴迁移率增加了 2 个数量级。结果表明，在柱沿线上形成了动态结构缺陷。
