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J Chem Phys. 2010 Feb 14;132(6):064904. doi: 10.1063/1.3315872.

A numerical study of mobility in thin films of fullerene derivatives.

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Department of Physics, Blackett Laboratory, Imperial College London, London SW7 2BW, United Kingdom.


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.


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