(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.
Frequency dependence of reorganization energy for neutral (, black) and cationic (, violet) molecules.
P-type of dimer in the DT-TTF crystal. It has a point group symmetry.
The -type of dimer in the DT-TTF crystal. and have and point group symmetries, respectively.
T-type of dimer in DT-TTF crystal. It has a point group symmetry.
The molecular orbitals and their combinations of the P-type of the dimer.
The molecular orbitals and their combinations of the T-type of the dimer.
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.
Comparison of optimized structural parameters and experimental values of DT-TTF.
Calculated electronic couplings for different types of dimers (in meV).
Modes in the P dimer with large non-Condon factors.
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