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

被引：30

作者：

Baruah, Tunna ^{[1
]}

Pederson, Mark R.

机构：

[1] Univ Texas, Dept Phys, El Paso, TX 79968 USA

[2] USN, Res Lab, Ctr Computat Mat Sci, Washington, DC 20375 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 125卷 / 16期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.2360265

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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-C-60, 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. (c) 2006 American Institute of Physics.

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页数：5

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