AUTHOR=Bonatti Luca , Gil Gabriel , Giovannini Tommaso , Corni Stefano , Cappelli Chiara 

TITLE=Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches

JOURNAL=Frontiers in Chemistry

VOLUME=8

YEAR=2020

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2020.00340

DOI=10.3389/fchem.2020.00340

ISSN=2296-2646

ABSTRACT=<p>The fully atomistic model, ωFQ, based on textbook concepts (Drude theory, electrostatics, quantum tunneling) and recently developed by some of the present authors in <italic>Nanoscale</italic>, <bold>11</bold>, 6004-6015 is applied to the calculation of the optical properties of complex Na, Ag, and Au nanostructures. In ωFQ, each atom of the nanostructures is endowed with an electric charge that can vary according to the external electric field. The electric conductivity between nearest atoms is modeled by adopting the Drude model, which is reformulated in terms of electric charges. Quantum tunneling effects are considered by letting the dielectric response of the system arise from atom-atom conductivity. ωFQ is challenged to reproduce the optical response of metal nanoparticles of different sizes and shapes, and its performance is compared with continuum Boundary Element Method (BEM) calculations.</p>