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Effect of geometrical orientation on the charge-transfer energetics of supramolecular (tetraphenyl)-porphyrin/C60 dyads
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10.1063/1.4790623
/content/aip/journal/jcp/138/7/10.1063/1.4790623
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/7/10.1063/1.4790623

Figures

Image of FIG. 1.
FIG. 1.

The left side shows the co-facial orientation of the non-bonded porphyrin-C60 dyad. The right-side displays two different views of the end-on orientation.

Image of FIG. 2.
FIG. 2.

CT excited state transitions (in eV) for C60/TPP. Transitions are depicted by arrows originating from the porphyrin donor states shown on the left (blue) to the corresponding C60 acceptor states (red) displayed on the right.

Image of FIG. 3.
FIG. 3.

CT excited state transitions (in eV) for C60/ZnTPP. Transitions are depicted by arrows originating from the porphyrin donor states shown on the left (blue) to the corresponding C60 acceptor states (red) displayed on the right.

Tables

Generic image for table
Table I.

The numbers of s-, p-, and d-type contracted functions, number of primitive gaussians, and the range of the gaussian exponents used for each atom.

Generic image for table
Table II.

Calculated energies (in eV) for the charge transfer excited state transitions between the porphyrin-localized donor states and the C60-localized acceptor states. The HOMO, HOMO−1, and HOMO−2 states are localized on the porphyrin component. The LUMO to LUMO+4 states are localized on the C60 fullerene.

Generic image for table
Table III.

Calculated ionization potentials (IPs) of the donor and electron affinity (EA) of the acceptor in isolation and in complexes (DFT). The exciton binding energy (EBE) is calculated as the difference between the quasi-particle gap and the CT pair energy.

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/content/aip/journal/jcp/138/7/10.1063/1.4790623
2013-02-15
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effect of geometrical orientation on the charge-transfer energetics of supramolecular (tetraphenyl)-porphyrin/C60 dyads
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/7/10.1063/1.4790623
10.1063/1.4790623
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