AUTHOR=Nicoli Luca , Lafiosca Piero , Grobas Illobre Pablo , Bonatti Luca , Giovannini Tommaso , Cappelli Chiara 

TITLE=Fully atomistic modeling of plasmonic bimetallic nanoparticles: nanoalloys and core-shell systems

JOURNAL=Frontiers in Photonics

VOLUME=4

YEAR=2023

URL=https://www.frontiersin.org/journals/photonics/articles/10.3389/fphot.2023.1199598

DOI=10.3389/fphot.2023.1199598

ISSN=2673-6853

ABSTRACT=<p>The recently developed <italic>ω</italic>FQF<italic>μ</italic> model (<italic>ACS Photonics</italic>, 9, 3,025–3,034) is extended to bimetallic nanoparticles, such as nanoalloys and core-shell systems. The method finds its grounds in basic physical concepts, such as Drude conduction theory, electrostatics, interband transitions, and quantum tunneling. The approach, which is parametrized on <italic>ab initio</italic> simulations of Ag-Au nanoalloys, is challenged against complex Ag-Au nanostructures (spheres, nanorods, and core-shell nanoparticles). Remarkable agreement with available experimental data is found, thus demonstrating the reliability of the newly developed approach.</p>