Optical properties and charge distribution in rod-shape DNA–silver cluster emitters

Abstract

While the atomic structure of DNA_Ag_n clusters remains unknown many efforts have been made to understand the photophysical properties of this type of systems. It is known that partial oxidation of the silver cluster is necessary for generation of fluorescent emitters. In this sense, the rod-shape model proposed by Gwinn and coworkers (D. Schultz, K. Gardner, S. S. R. Oemrawsingh, N. Markeševic, K. Olsson, M. Debord, D. Bouwmeester, and E. Gwinn, Adv. Mater., 2013, 25, 2797–2803), based on the idea that a neutral rod is generated with Ag⁺ acting as a “glue” in between the neutral rod and the DNA bases, is a good approximation in order to explain experimental results. With the aim to shed light towards the understanding of these systems, we explore the electronic dynamics and charge distribution in zigzag rod-shape DNA_Ag_n clusters, using the Ag⁰/Ag⁺ stoichiometry found experimentally.