Long-range electron transfer across a π-conjugated chain: Role of electron correlations

S. Lakshmi, Ayan Datta, and Swapan K. Pati
Phys. Rev. B 72, 045131 – Published 19 July 2005

Abstract

We consider a prototype polyene chain donor-π(bridge)-acceptor. The distance between the donor and the acceptor is varied by increasing the number of atoms in the bridge and the rate of electron transfer kET is studied for a series of different donors D=NH2,OCH3,SCH3, and a fixed acceptor A=NO2. We observe a large kET even at a DA separation of 45Å, unexpected from the standard noninteracting theories. Such a long-range electron transfer is primarily due to the formation of bound electron-hole pair (exciton) across the donor-bridge-acceptor atoms. Calculations at various levels, semi-empirical (with inclusion of configuration interactions) and many-body models (using density matrix renormalization group theory), have been performed to accurately account for such electron correlations.

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  • Received 26 November 2004

DOI:https://doi.org/10.1103/PhysRevB.72.045131

©2005 American Physical Society

Authors & Affiliations

S. Lakshmi, Ayan Datta, and Swapan K. Pati*

  • Theoretical Sciences Unit and Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur Campus, Bangalore 560 064, India.

  • *Electronic address: pati@jncasr.ac.in

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Issue

Vol. 72, Iss. 4 — 15 July 2005

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