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4PENT were calculated using density functional theory at B3LYP/6-31G(d)//B3LYP/6-31G(d) level (for discussion of applicability of density functional theory for calculations of orbital energies see: a) E. J. Baerends, O. V. Gritsenko, J. Phys. Chem. A 1997, 101, 5383.
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0042245260
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note
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Crystallographic data (excluding structure factors) for the structures reported in this paper have been deposited with the Cambridge Crystallographic Data Center as supplementary publication no. CCDC-196337. Copies of the data can be obtained free of charge on application to CCDC, 12 Union Road, Cambridge CB21EZ, UK (fax: (-44) 1223 336 033; e-mail: deposit@ccdc.cam.ac.uk).
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26
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0043247537
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note
-
4PENT has four methyl groups and due to the difference in molecular occupation of the unit cell (4 vs. 2) we believe comparison of unit cell volumes may not be very meaningful.
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27
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0033362199
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0042746439
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note
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It is somewhat unusual for bottom-contact devices to have larger mobilities than top-contact devices usually because organic semiconductors tend to form small grains on Au electrodes, resulting in high contact resistance. On the other hand, deposition of metal on organic semiconductors in the top-contact mode may cause damage to the semiconductor and also result in increased contact resistance. In this case, perhaps the grain structure between gold and the organic afforded better contact for bottom-contact devices.
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30
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0037055014
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N. E. Gruhn, D. A. da Silva Filho, T. G. Bill, M. Mlagoli, V. Coropceanu, A. Kahn, J. Brédas, J. Am. Chem. Soc. 2002, 124, 7918.
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Kahn, A.6
Brédas, J.7
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31
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0002504535
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The reorganization energy (A) for self-exchange corresponds to the sum of the geometry relaxation energies upon going from the neutral-state geometry to the charged-state geometry and vice versa. These two portions of λ are typically nearly identical, see: M. Malagoli, J. L. Brédas, Chem. Phys. Lett. 2000, 327, 13.
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Malagoli, M.1
Brédas, J.L.2
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32
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0042245259
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note
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vs) were calculated at B3 LYP/6-311+G**//B3 LYP/6-31G(d).
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33
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0042746440
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note
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See supporting information (available from the authors) for details.
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