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O: Fachverband Oberflächenphysik

O 24: Poster Session II: Plasmonics and nanooptics II

O 24.3: Poster

Montag, 1. März 2021, 13:30–15:30, P

Combining GW-BSE and PCM approaches for the description of real time electronic dynamics of molecules close to a plasmonic nanoparticle: application to LiCN and p-nitro-aniline (PNA) molecules. — •Margherita Marsili and Stefano Corni — Dipartimento di Scienze Chimiche, Università di Padova, via Marzolo 1, Padova, Italy

In the presence of a plasmonic nanoparticle (NP) the optical response of molecules is strongly modified. The theoretical modeling of this phenomenon is especially challenging due to the inherent multiscale nature of the system. Recently, the simulation of the simultaneous electronic dynamics of molecule and NP was achieved by combining a time-dependent configuration interaction approach for the molecule, and a description of the NP as a continuous dielectric. The model takes into account the reciprocal effect of the molecule and NP time-dependent polarization, and the coupling with an external electromagnetic field. We combine this approach with the description of the molecule at the GW-BSE level, which is suited to treat extended and charge-transfer systems. We apply this methodology to study Rabi oscillations of the ground and excited states population of a LiCN molecule, an ideal test system for the study of optical dipole switching. The molecule is set at increasing distances with respect to a plasmonic NP probing the local field enhancement and the strength of the mutual interaction. Moreover, the population and dipole dynamics of the prototypical push--pull PNA molecule in proximity of a tip-shaped NP is studied with the tip scanning the molecule at different positions.