Theoretical studies of the N-heterocyclic carbene ligand protected Ag29 clusters

The structure and bonding properties of N-heterocyclic carbene (NHC) protected silver nanoclusters were explored by Density Functional Theory (DFT) calculations. Based on the calculation studies of energy, bond order, and optical properties of these NHC-stabilized Ag clusters, NHC-VI exhibited the best substituted effect in these Ag clusters. These theoretical calculation results of NHC-stabilized atomically precise Ag clusters give new insight into the stabilization mechanism of these clusters and would help the construction of NHC-stabilized Ag clusters in experiments.