Abstract
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.
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