Abstract

The potential energy surfaces (PES) of a series of gold-boron clusters with formula AunB (n=1-8) and AumB2 (m=1-7) have been explored using a modified stochastic search algorithm. Despite the complexity of the PES of these clusters, there are well-defined growth patterns. The bonding of these clusters is analyzed using the adaptive natural density partitioning and the natural bonding orbital analyses. Reactivity is studied in terms of the molecular electrostatic potential.