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

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 polarizability calculated with an all-electron density functional approach. Such a study will be useful for further understanding of its photoconversion properties.