Electron Transfer for Large Molecules through Delocalization

Neuhauser, D.; Reslan, R.; Hernandez, S.; Arnsen, C.; Lopata, K.; Govind, N.; Gao, Y.; Tolbert, S.; Schwartz, B.; Rubin, Y.; Nardes, A.; Kopidakis, N.

DOE OSTI · 1087213

Electron Transfer for Large Molecules through Delocalization

Neuhauser, D.·Reslan, R.·Hernandez, S.·Arnsen, C.·Lopata, K.·Govind, N.·Gao, Y.·Tolbert, S.·Schwartz, B.·Rubin, Y.·Nardes, A.·Kopidakis, N.

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Abstract

Electron transfer for large molecules lies in between a Marcus-Theory two-state transfer and a Landauer description. We discuss a delocalization formalism which,through the introduction of artificial electric fields which emulate bulk dipole fields, allows calculation between a pair of identical molecules (A+A- (R)A-+A) with several open states. Dynamical electron polarization effects can be inserted with TDDFT and are crucial for large separations.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS Chemical and Material Sciences

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Neuhauser, D., Reslan, R., Hernandez, S., Arnsen, C., Lopata, K., Govind, N., Gao, Y., Tolbert, S., Schwartz, B., Rubin, Y., Nardes, A., Kopidakis, N.. 2012-01-01. Electron Transfer for Large Molecules through Delocalization. https://www.osti.gov/biblio/1087213

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