A numerical study of mobility in thin films of fullerene derivatives
A numerical study of mobility in thin films of fullerene derivatives
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DOI：
10.1063/1.3315872
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发表时间：
2010-02-14
影响因子：
4.4
通讯作者：
Nelson, Jenny
中科院分区：
文献类型：
--
作者：
MacKenzie, Roderick C. I.;Frost, Jarvist M.;Nelson, Jenny
数值研究了富勒烯衍生物薄膜中官能团尺寸对电子迁移率的影响。通过将饱和烃链经由亚甲基桥连接到C（60）笼形成一系列四个C（60）衍生物。对于每个衍生物的调查，分子动力学是用来产生一个现实的材料形态。然后用量子化学方法计算分子间电荷转移速率。最后，用蒙特卡罗方法模拟飞行时间实验，从而计算电子迁移率。结果表明，随着脂肪族侧链长度的增加，构型无序度增加，从而流动性降低。
The effect of functional group size on the electron mobility in films of fullerene derivatives is investigated numerically. A series of four C(60) derivatives are formed by attaching saturated hydrocarbon chains to the C(60) cage via a methano bridge. For each of the derivatives investigated, molecular dynamics is used to generate a realistic material morphology. Quantum chemical methods are then used to calculate intermolecular charge transfer rates. Finally, Monte Carlo methods are used to simulate time-of-flight experiments and thus calculate the electron mobility. It is found that as the length of the aliphatic side chain increases, the configurational disorder increases and thus the mobility decreases.