Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study

We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a large system presents, we show that TDDFT is able to provide a...

Full description

Saved in:
Bibliographic Details
Published in:arXiv.org 2009-03
Main Authors: Spallanzani, N, Rozzi, C A, Varsano, D, Baruah, T, Pederson, M R, Manghi, F, Rubio, A
Format: Article
Language:English
Subjects:
Absorption spectra
Buckminsterfullerene
Charge transfer
Density functional theory
Electronic structure
Excitation
Fullerenes
Mathematical analysis
Time dependence
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a large system presents, we show that TDDFT is able to provide an accurate description of the excited state properties of the system. In particular we calculate the photo-absorption spectrum of the supra-molecular assembly, and we provide an interpretation of the photo-excitation mechanism in terms of the properties of the component moieties. The spectrum is in good agreement with experimental data, and provides useful insight on the photo-induced charge transfer mechanism which characterizes the system.
ISSN:2331-8422