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Non-Condon effect on charge transport in dithiophene-tetrathiafulvalene crystal
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10.1063/1.3456545
/content/aip/journal/jcp/133/2/10.1063/1.3456545
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/2/10.1063/1.3456545

Figures

Image of FIG. 1.
FIG. 1.

(a) Structure of an isolated neutral DT-TTF molecule, which belongs to the point group with planar conformation. (b) Single crystal of DT-TTF and its crystal axis reference system.

Image of FIG. 2.
FIG. 2.

Frequency dependence of reorganization energy for neutral (, black) and cationic (, violet) molecules.

Image of FIG. 3.
FIG. 3.

P-type of dimer in the DT-TTF crystal. It has a point group symmetry.

Image of FIG. 4.
FIG. 4.

The -type of dimer in the DT-TTF crystal. and have and point group symmetries, respectively.

Image of FIG. 5.
FIG. 5.

T-type of dimer in DT-TTF crystal. It has a point group symmetry.

Image of FIG. 6.
FIG. 6.

The molecular orbitals and their combinations of the P-type of the dimer.

Image of FIG. 7.
FIG. 7.

The molecular orbitals and their combinations of the T-type of the dimer.

Image of FIG. 8.
FIG. 8.

Temperature dependence of hole mobilities for the DT-TTF crystal. Red and green dotted lines represent the mobilities obtained from the non-Condon calculations with dynamic and static disorders, respectively. Black diamond points come from MD simulation. Turquoise and brown lines correspond to those from the Condon approximation for all types of dimers and P dimer only, respectively. The gray line represents the mobility obtained from the Marcus theory in the Condon approximation.

Tables

Generic image for table
Table I.

Comparison of optimized structural parameters and experimental values of DT-TTF.

Generic image for table
Table II.

Calculated electronic couplings for different types of dimers (in meV).

Generic image for table
Table III.

Modes in the P dimer with large non-Condon factors.

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/content/aip/journal/jcp/133/2/10.1063/1.3456545
2010-07-08
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Non-Condon effect on charge transport in dithiophene-tetrathiafulvalene crystal
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/2/10.1063/1.3456545
10.1063/1.3456545
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