Graphene is an outstanding plasmonic substrate because it provides a strong field confinement. Also, graphene plasmons can be easily tuned by exploiting electrical gating, thus allowing for an easy mechanism for modulating the plasmon resonance frequency as a function of the Fermi energy. Theoretical models aimed at describing graphene are essential for a deep understanding of the mechanism underlying the unique properties of such material. In this contribution, we present a novel, fully atomistic classical approach, that we named ωFluctuating Charges (ωFQ), based on the Drude model, classical electrostatics and quantum tunneling. A remarkable peculiarity of ωFQ is that all graphene atoms are retained in the computational modeling, thus allowing for the accurate description of edge effects.<br/>We show that ωFQ is able to reproduce the plasmonic response of graphene sheets with complex shape, showing a qualitative and even quantitative agreement with both <i>ab-initio</i> calculations and experimental data. We also investigate the reasons making graphene a good substrate for molecular detection and sensing. In particular, we compare the enhancement of the electric field predicted for different graphene configurations characterized by sub-nanometer gaps, similarly to what has been studied for metal nanoparticles.

Towards fully atomistic modeling of graphene plasmonics

ACS Spring Meeting 2021

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