A systematic study of the adsorption of a methylthio on different sites of silver nanoparticles of 13, 55, 147, and 309 atoms with icosahedral symmetry as well as on the (111) surface is performed using density functional theory. Ab initio molecular dynamics were used to obtain the adsorption energies, atomic positions, and electronic properties of the lowest-energy configurations. Different adsorption sites and orientations of the molecule were tested. The electronic density of states also shows a size dependence, in which a transition from discrete to more band-like structure is found. Adsorption of a second methylthio is also studied. It was observed that final structures, adsorption energies, and electronic density of states strongly depended on the nanoparticle size and thus on the atomic coordination number, where bridge configurations had the lowest total energy and the highest adsorption energy for all sizes except Ag 13 .

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Honeycomb plasmonic lattices are characterized by a 2-particle unit cell. The difference between the intrasublattice and intersublattice coupling is distinctive of non-Bravais lattices. Although the two particles are identical the two types of coupling may be different.

A method to manipulate the multipolar plasmonic response of a nanostructure in the quasi-static limit is introduced. The theoretical method puts on the same footing geometry, dielectric properties, and incident field and proceeds in two steps: it optimizes the geometry of the nanostructure to maximize the intensity of the scattering crosssection spectrum. This is done by calculating the coupling strengths of the different modes of the system to the external field, which the method naturally provides. Then, it exploits the symmetry of the incident electromagnetic field to enhance or suppress specific orders, which, in turn, tunes the field enhancement. We demonstrate the method by using a plasmonic dimer of nanospheres.