Charge mobility of discotic mesophases: a multiscale quantum and classical study.
Charge mobility of discotic mesophases: a multiscale quantum and classical study.
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DOI：
10.1103/physrevlett.98.227402
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发表时间：
2007-01
影响因子：
8.6
通讯作者：
J. Kirkpatrick;V. Marcon;J. Nelson;K. Kremer;D. Andrienko
中科院分区：
文献类型：
--
作者：
J. Kirkpatrick;V. Marcon;J. Nelson;K. Kremer;D. Andrienko
通过结合电子结构计算、分子动力学和动力学Monte Carlo模拟，建立了六苯并冠烯衍生物的离散中间相的分子结构和电荷迁移率之间的相关性。它表明，这种多尺度方法可以提供一个准确的从头计算描述的有机材料中的电荷输运。
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.