Modeling the Molecule-Plasmon Coupling with Electronic Structure Method – MoMoPlasm

The MoMoPlasm project targets the modeling, with electronic structure methods, of (i) the localized surface plasmon resonance (LSPR) taking place in noble metal nanoparticles, and (ii) its coupling with organic chromophores. Spanning from developments to applications, it plans to study at quantum chemistry level, the dye-plasmon coupling at the origin of the so-called surface-enhanced optical properties. The project is divided toward three main objectives. The first one deals with the in silico design of triangulenium dyes in order to maximize their resonant coupling with plasmons. The second one tackles the study of the complex colloidal environment of a noble metal nanoparticle and its influence on the plasmon resonance wavelength. The third one targets the comprehensive understanding of the molecule-plasmon coupling governing surface-enhanced optical properties. All these objectives aim at modeling the interplay of plasmon and molecular resonances as viewed by a chemist.