Theoretical study of the stability and properties of magic numbers (m=5, n=2) and (m=6, n=3) of bimetallic bismuth-copper nanoclusters; Bim Cun

Inspired by the experimental discovery of magic numbers we present a first study using density functional theory for the structure and properties of neutral and cationic Bi6Cu3 and Bi5Cu2 clusters. Our results confirm predictions based on Wade's rules. The closed electron shells, characteristic of cationic clusters help impose enhanced stability, while also complying with Wade's rules. Charge distribution analysis, as well as electrostatic potential maps show that in almost all cases, Bi atoms donate charges to Cu atoms. According to the analysis of condensed Fukui indices, Cu atoms inside both clusters are not reactive. Contrastingly, Bi atoms are reactive and may be targeted by different types of attack. This study of the electronic properties may thus help to determine experimental strategies with the capacity to enhance the synthesis of catalysts.