Modelling small gold and silver nanoparticles with electronic structure methods

Abstract

Electronic structure methods, especially density functional theory (DFT) and time-dependent DFT, have found significant applications in understanding the structure and properties of nanoparticles. In this review, recent studies of the geometric and electronic structure, optical absorption, circular dichroism, growth mechanisms, ligand exchange mechanisms and other properties of thiolate-protected and phosphine-protected gold and silver nanoparticles are discussed in relation to our current understanding of the superatom model, chirality, metal-thiolate oligomers and other notable aspects of noble metal nanoparticles.