Cage Clusters: from Structure Prediction to Rational Design of Functional Nanomaterials

Atomic clusters of subnanometer scale and variable chemical composition offer great opportunities for rational design of functional nanomaterials.Among them,cage clusters doped with endohedral atom are particularly interesting owing to their enhanced stability and highly tunable physical and chemical properties.In this perspective,first we give a brief overview of the history of doped cage clusters and introduce the home-developed comprehensive genetic algorithm(CGA)for structure prediction of clusters.Then,we show a few examples of magnetic clusters and subnanometer catalysts based on doped cage clusters,which are computationally revealed or designed by the CGA code.Finally,we give an outlook for some future directions of cluster science.