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=Volume 4 - 2023

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=The recently developed ωFQFµ model (ACS Photonics, 9, 3025-3034) 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 ab-initio 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.