Thiolate-Gold Nanointerfaces

Abstract

Flexible functionalization of gold nanoparticles and bulk surfaces is often realized via thiolate adsorption. The strong thiolate-gold bond makes such systems stable and applications include biocompatible materials, lithography and chemical sensors. In the present project we will use large-scale ab initio electronic structure calculations to advance the understanding of the thiolate-gold interface in gold nanoparticles and extended gold surfaces. Despite considerable experimental and theoretical efforts in the past, this is an open issue that now is becoming critical for the ability to control and govern the growth of self assembled monolayers and the formation of ligand protected nanoparticles. During the past year, novel concepts have been developed for the thiolate-gold interface which offers an opportunity for considerable progress within this area over the next few years. Such progress requires large scale electronic structure calculations free from adjustable parameters for unbiased comparisons between theoretical predications and experimental observations.