Green's function method for calculation of adsorption of organic molecules on noble metal nanoparticles

A numerical method for the calculation of electronic structure of a nanosystem composed of a pseudoisocyanine (PIC) molecule assembled on a silver nanoparticle is developed. The electronic structure of the silver nanoparticle containing 125 atoms is calculated within the local density version of the density functional method. A model of an Ag atom embedded in the center of a spherical jellium cluster is used. The host electron Green's function is calculated by means of the spherically symmetric expansion. The principal theoretical tool is the scattering theory using the Green's function method. The molecule-silver nanosystem interaction is studied using the approach similar to that of the Anderson model for transition metal impurities in solids. Localized levels are shown to split off from the top of the band of the Ag nanoparticle. The electronic structure calculations yield information on the character of chemical bonding in the PIC molecule-silver particle nanosystem.