Actions for Multiscale Investigation of Thermal Fluctuations on Solar-Energy Conversion [electronic resource].

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Multiscale Investigation of Thermal Fluctuations on Solar-Energy Conversion [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy. Office of Basic Energy Sciences, 2014.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
2 pages : digital, PDF file
Additional Creators
United States. Department of Energy. Office of Basic Energy Sciences and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
Photoinduced charge transfer (CT) plays a central role in biologically significant systems and in applications that harvest solar energy. We investigate the relationship of CT kinetics and conformation in a molecular triad. The triad, consisting of carotenoid, porphyrin, and fullerene is structurally flexible and able to acquire significantly varied conformations under ambient conditions. With an integrated approach of quantum calculations and molecular dynamics simulations, we compute the rate of CT at two distinctive conformations. The linearly extended conformation, in which the donor (carotenoid) and the acceptor (fullerene) are separated by nearly 50 Å, enables charge separation through a sequential CT process. A representative bent conformation that is entropically dominant, however, attenuates the CT, although the donor and the acceptor are spatially closer. Our computed rate of CT at the linear conformation is in good agreement with measured values. Our work provides unique fundamental understanding of the photoinduced CT process in the molecular triad.
Report Numbers
E 1.99:doe-uh--04832
doe-uh--04832
Subject(s)
Note
Published through SciTech Connect.
09/01/2014.
"doe-uh--04832"
Cheung, Margaret Shun [Univ. of Houston, TX (United States)].
Univ. of Houston, TX (United States)
Type of Report and Period Covered Note
Final;
Funding Information
SC0004832
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