2024/10/28 by Pablo Grobas Illobre, Piero Lafiosca, Illobre, Pablo Grobas +7 · 2 citations
Engineering · Materials Science · #Molecular Junctions and Nanostructures #Gold and Silver Nanoparticles Synthesis and Applications #Boron and Carbon Nanomaterials Research
paper · pdf · doi:10.48550/arxiv.2410.21168
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined atomistic-continuum model, where the core is described using the implicit boundary element method (BEM) and the surface retains a fully atomistic picture and is treated employing the frequency-dependent fluctuating charge and fluctuating dipole (ωFQFμ) approach. The integrated QM/ωFQFμ-BEM model is numerically compared with state-of-the-art fully atomistic approaches, and the quality of the continuum/core partition is evaluated. The method is then extended to compute Surface-Enhanced Raman Scattering (SERS) within a Time-Dependent Density Functional Theory (TDDFT) framework.