Abstract
Associated with the enormous progress in experimental synthesis and characterization of atomically precise metal nanoclusters, theoretical simulation has undergonegreat advances in recent decades. This section mainly focuses on the recent progress on development and applications of theoretical simulation methods in metal nanocluster systems. First, a brief introduction on the main computational theories and popular platforms was presented. Then, application of theoretical simulations (including both density functional theory and quantum mechanics-molecular mechanics methods) in structural elucidation, electronic structure analysis, structure-property correlation, and mechanistic investigation has been presented. Finally, a prospect demonstrating the main challenges and potential of current theoretical methods is presented.
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