Quantum-Chemical Modeling of Interaction between Gold Nanoclusters and Thiols

摘要

Ab initio calculations are used to model small Au_n nanoclusters and Au_mSH clusters. The results for the Au_6, Au_8, and Au_(20) clusters demonstrate that the substitution of a SH group for a Au atom gives a stable cluster of the same geometry if the Au atom has an acute bond angle and a negative effective charge. The example of the Au_(10) cluster suggests that SH substitution for Au has a stabilizing effect. The modeling results are discussed with application to self-organizing thiol monolayers on gold clusters.