### Session D21: Focus Session: Clusters, Cluster Assemblies, Nanoscale Materials II

2:30 PM–5:18 PM, Monday, March 10, 2008
Morial Convention Center Room: 213

Chair: Ulises Reveles, Virginia Commonwealth University

Abstract ID: BAPS.2008.MAR.D21.5

### Abstract: D21.00005 : DFT study of a carotenoid-porphyrin-C$_{60}$ light-harvesting molecular triad

3:42 PM–4:18 PM

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#### Author:

Tunna Baruah
(University of Texas at El Paso)

The abundance of solar energy reaching the earth presents an attractive alternative energy source. Nearly 75\% of the solar energy striking the upper atmosphere reaches the earth in the form of photons of energies typically higher than 1 eV. Biological light-harvesting systems are highly efficient in utilizing the solar radiation. Bio-mimetic molecules are investigated to mimic the photosynthesis process efficiently in laboratory. We present a computational study of the process in a bio-mimetic carotenoid-porphyrin-C$_{60}$ molecular triad which is about 5 nm long. The description of the photo-induced charge separation process requires accurate excited state energies and coupling between electrons and the phonons of the system. Since charge-transfer excitations create large changes in a molecular dipole moment, changes in excited-state energies due to coupling between a ~5 nm molecular photovoltaic and the surroundings (solvent and spectator molecules) also has to be taken into account. A density functional theory based method including all these effects to describe the photo-induced charge separation process will be presented. ~

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2008.MAR.D21.5