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A numerical study of mobility in thin films of fullerene derivatives
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10.1063/1.3315872
/content/aip/journal/jcp/132/6/10.1063/1.3315872
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/6/10.1063/1.3315872
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Depiction of the relative orientation of the molecules at 10 Å separation. The figure corresponds to , , and , where the angle corresponds to clockwise rotation of molecule “b” around the center of its C60 cage. The angles are all relative to the axes.

Image of FIG. 2.
FIG. 2.

Predicted electron transfer integral calculated by DFT and ZINDO/S multiplied by a factor of 1.65. Molecule rotated around -axis at a separation of 10 Å.

Image of FIG. 3.
FIG. 3.

Predicted electron transfer integral calculated by DFT and ZINDO/S multiplied by a factor of 1.65. Molecule rotated around -axis at a separation of 10 Å.

Image of FIG. 4.
FIG. 4.

Electron transfer integral as a function of separation. (Relative orientation depicted in Fig. 1.)

Image of FIG. 5.
FIG. 5.

Histogram of separation of molecule centers. The inset shows a close-up of the regime with separations .

Image of FIG. 6.
FIG. 6.

The probability density function of the angle between the two vectors from the center of the to the base of the methano bridge. Only molecules within 15 Å of each of each other are included in the distribution.

Image of FIG. 7.
FIG. 7.

Histogram of transfer integrals.

Image of FIG. 8.
FIG. 8.

Electron mobility at 300 K for molecules with chain lengths of 0, 20, 40, and 80 plotted against electric field. The lines without the points superimposed had the site energy differences calculated from Eq. (4). The lines with points superimposed, are the calculated mobilities when the site energy differences have been forced to 0 meV.

Image of FIG. 9.
FIG. 9.

Top: The distribution of site energy differences for molecules with a functional group length of 0, 20, 40, and 80. Bottom: The distribution of electric potentials caused by the external field between all interacting molecular pairs, at external fields of 0.001, 0.002, and 0.004 V/Å.

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/content/aip/journal/jcp/132/6/10.1063/1.3315872
2010-02-12
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A numerical study of mobility in thin films of fullerene derivatives
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/6/10.1063/1.3315872
10.1063/1.3315872
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