title: Density functional study on a light-harvesting carotenoid-porphyrin-C60 molecular triad.
abstract: 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.
authors.affiliation: Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA. tbaruah@utep.edu
authors.forename: Tunna
authors.initials: T
authors.lastname: Baruah
authors.forename: Mark R
authors.initials: MR
authors.lastname: Pederson
mesh_terms: D002338:Carotenoids / Q000737:chemistry*; D003198:Computer Simulation; D037741:Fullerenes / Q000737:chemistry*; D008027:Light; D008958:Models, Molecular; D008968:Molecular Conformation; D011166:Porphyrins / Q000737:chemistry*; D013053:Spectrophotometry
chemical_list: D037741:Fullerenes; D011166:Porphyrins; D002338:Carotenoids; C069837:fullerene C60