SurfaceScience21 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 11: Poster Session I: Plasmonics and nanooptics I

O 11.3: Poster

Montag, 1. März 2021, 10:30–12:30, P

Ab-Initio study of plasmonic properties of metallic magnesium nanoclusters — •Oscar A. Douglas-Gallardo, Connor L. Box and, and Reinhard J. Maurer — Department of Chemistry, University of Warwick, Gibbet Hill Road, Coventry, CV4 7AL, United Kingdom

The study of optical, electronic and catalytic properties of nanostructured plasmonic materials has been traditionally focused on gold and silver. In recent years, however, the plasmonic properties of a set of Earth-abundant materials (Al, Mg) have gradually gained increasing interest in the plasmonic area. These new plasmonic materials can potentially extend the application areas of standard plasmonic material (Au, Ag and Cu) adding more chemical variety whilst simultaneously reducing the production cost associated with coinage metals. In this context, the optical and electronic properties of a set of nanostructured metallic magnesium particles and surfaces have been explored by means of time-dependent density functional tight-binding (TD-DFTB) approach along with molecular dynamics with electronic friction (MDEF) simulation. The hot carrier distributions produced when Mg nanoclusters are exposed to light were computed and compared against silver nanoclusters. Finally, chemical interface damping due to molecular hydrogen/atomic hydrogen adsorption was also considered. The results obtained here represent the first step toward full characterization and assessment of this new variety of plasmonic material made of Earth-abundant elements.