Density functional study on a light-harvesting carotenoid-porphyrin-C60 molecular triad

Tunna Baruah, Mark R. Pederson
2006 Journal of Chemical Physics  
We present a study on the electronic structure of a biology-inspired molecular triad which shows promises in replicating photosynthesis process in the laboratory. The triad contains three different units -C60, porphyrin and beta-carotenoid. We present its geometrical and electronic structure, dipole moments, optical absorption spectrum and its polarizability calculated with an all-electron density functional approach. Such a study will be useful for further understanding of its photoconversion
more » ... ts photoconversion properties.
doi:10.1063/1.2360265 pmid:17092119 fatcat:excupj6sgbhphbn7rtvr75ld4m