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

摘要

A numerical method for calculation electronic structure of a nanosystemcomposed of a pseudoisocyanine (PIC) molecule assembled on a silvernanoparticle is developed. The electronic structure of the silver nanoparticlecontaining 125 atoms is calculated within the local density version of thedensity functional method. A model of an Ag atom embedded in the center of aspherical jellium cluster is used. The host electron Green function iscalculated by means of the spherically symmetric expansion. The principaltheoretical tool is the scattering theory using the Green function method. Themolecule -- silver nanoparticle interaction is studied using the approachsimilar to that of the Anderson model for transition metal impurities insolids. Localized levels are shown to split off from the top of the band of thenanosystem. The electronic structure calculations yield information on thecharacter of chemical bonding in the PIC molecule --- silver particlenanosystem.