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Optimized structure of the system composed of (a) and ZnPc and (b) and ZnPc-OPV1.
The energy eigenvalues and the corresponding wave functions of the system composed of and ZnPc for the optimized geometry and the geometries with intermolecular distances of , 4, and 5 Å. An electron is excited from the ZnPc-HOMO to the ZnPc-LUMO levels, and then it transfers from the ZnPc-LUMO level to the -LUMO level.
The energy eigenvalues and the corresponding wave functions of the system composed of and ZnPc-OPV1 for the optimized geometry. If an electron is excited from the OPV1 periphery (P)-HOMO level to the P-LUMO level, the electron and hole transfer takes place from the OPV1 periphery levels to the ZnPc core levels, and then an electron transfers from the ZnPc core (C)-LUMO level to the -LUMO level.
Time evolution of the absolute squared coefficients for the ZnPc and eigenstates in the wave packet of the ZnPc-LUMO level. The upper (lower) curves correspond to the ZnPc-LUMO (-LUMO) eigenstates. Solid curve (red), dashed curve (blue), and dotted curve (green) correspond, respectively, the systems with , 4, and 5 Å.
Time evolution of the energy expectation values, , of the ZnPc-LUMO levels (thin black curves) and the -LUMO levels (thin gray curves) together with the squared amplitude, , (thick black curve) in the wave packet of the ZnPc-LUMO level, , for the case of the optimized geometry of .
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