Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis

The ligands at the surface of a gold nanoparticle (GNP) have significant influence on optical and physical properties, that may render different functionalities to GNP. Therefore, there is need in understanding nature interaction atomic resolution order allow rational design GNPs with desired physico-chemical properties. between Au $$_{79}$$ series small organic molecules has been systematically studied quantum mechanical level : methane, methanol, formic acid, hydrogen sulfide, benzene, ammonia. reactivity first analyzed by performing condensed Fukui analysis emphasize dominated electrophilic sites, higher corner edge atoms. net charge transfer flowing from toward comes behavior Furthermore, shape frontier molecular orbitals incoming found dictate preferred orientation adsorption. Several chemical topological analyses electron density performed further classify interactions weak dispersive or van der Waals methane stronger non-covalent ammonia, acid. localization function (ELF), other hand, provides more insight about transfer, as population basins decreased after interacting .