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Mechanisms of bridge-mediated electron transfer: A TDDFT electronic dynamics study
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10.1063/1.4738959
/content/aip/journal/jcp/137/22/10.1063/1.4738959
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/22/10.1063/1.4738959

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of the two distinct charge transfer mechanisms: superexchange (a) and sequential hopping (b).

Image of FIG. 2.
FIG. 2.

Equilibrium geometry of the DBA-2 triad. Carbon atoms are shown as grey circles, nitrogen as dark blue, fluorine as light blue, and oxygen as red. Hydrogens are omitted for clarity. Dashed lines indicate the NPA boundaries between D, B, and A.

Image of FIG. 3.
FIG. 3.

Natural charge spectrum (a) and oscillations [(a), inset], dipole spectrum (b) and oscillations [(b), inset], and linear response spectrum (c) for DBA-2.

Image of FIG. 4.
FIG. 4.

Natural charge spectrum (a) and oscillations [(a), inset], dipole spectrum (b) and oscillations [(b), inset], and linear response spectrum (c) for DBA-4.

Image of FIG. 5.
FIG. 5.

Natural charge spectrum (a) and oscillations [(a), inset], dipole spectrum (b) and oscillations [(b), inset], and linear response spectrum (c) for DBA-6.

Image of FIG. 6.
FIG. 6.

Natural charge spectrum (a) and oscillations [(a), inset], dipole spectrum (b) and oscillations [(b), inset], and linear response spectrum (c) for DBA-8.

Image of FIG. 7.
FIG. 7.

Natural charge spectrum (a) and oscillations [(a), inset], dipole spectrum (b) and oscillations [(b), inset], and linear response spectrum (c) for DBA-10.

Image of FIG. 8.
FIG. 8.

Natural charge spectrum (a) and oscillations [(a), inset], dipole spectrum (b) and oscillations [(b), inset], and linear response spectrum (c) for DBA-12.

Image of FIG. 9.
FIG. 9.

Time evolution of the natural charges on the donor, bridge, and acceptor groups of the DBA-6 cation, following a HOMO-LUMO excitation.

Image of FIG. 10.
FIG. 10.

Fourier transforms of the time evolution of the natural charges of the DBA-6 cation, following a HOMO-LUMO excitation.

Tables

Generic image for table
Table I.

Applied external field strengths and final equilibrated total dipole moments for the range of polyene bridge lengths.

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/content/aip/journal/jcp/137/22/10.1063/1.4738959
2012-07-31
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Mechanisms of bridge-mediated electron transfer: A TDDFT electronic dynamics study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/22/10.1063/1.4738959
10.1063/1.4738959
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