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Effects of Oxidation on the Plasmonic Properties of Aluminum Nanoclusters

Abstract

The scouting of alternative plasmonic materials able to enhance and extend the optical properties of noble metal nanostructures is on the rise. Aluminum is endowed with a set of interesting properties that turn it into an attractive plasmonic material. Here we present the optical and electronic features of different aluminum nanostructures stemming from a multilevel computational study. Molecular Dynamics (MD) simulations using a reactive force field (ReaxFF), carefully validated with Density Functional Theory (DFT), were employed to mimic the oxidation of icosahedral aluminum nanoclusters. Resulting structures with different oxidation degrees were then studied through the Time-Dependent Density Functional Tight Binding (TD-DFTB) method. A similar approach was used on aluminum nanoclusters with a disordered structure to study how the loss of crystallinity affects the optical properties. To the best of our knowledge, this is the first report that addresses this issue from fully atomistic time-dependent approach by means of two different and powerful simulations tools able to describe quantum and physicochemical properties associated with nanostructured particles.

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Publication details

The article was received on 06 Jul 2017, accepted on 06 Oct 2017 and first published on 11 Oct 2017


Article type: Paper
DOI: 10.1039/C7NR04904H
Citation: Nanoscale, 2017, Accepted Manuscript
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    Effects of Oxidation on the Plasmonic Properties of Aluminum Nanoclusters

    O. A. Douglas-Gallardo, G. J. Soldano, M. M. Mariscal and C. G. Sanchez, Nanoscale, 2017, Accepted Manuscript , DOI: 10.1039/C7NR04904H

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