Citation: Si ZHOU, Yan-Yan ZHAO, Ji-Jun ZHAO. Cage Clusters: from Structure Prediction to Rational Design of Functional Nanomaterials[J]. Chinese Journal of Structural Chemistry, ;2020, 39(7): 1185-1193. doi: 10.14102/j.cnki.0254–5861.2011–2922 shu

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

Key Laboratory of Materials Modification by Laser, Ion and Electron Beams Dalian University of Technology, Ministry of Education, Dalian 116024, China

Corresponding author: Ji-Jun ZHAO, zhaojj@dlut.edu.cn
Received Date: 28 June 2020
Accepted Date: 5 July 2020

Fund Project: the National Natural Science Foundation of China 91961204the National Natural Science Foundation of China 11974068the Fundamental Research Funds for the Central Universities of China DUT20LAB110the Fundamental Research Funds for the Central Universities of China DUT20LAB203

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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.
- cluster,
- genetic algorithm,
- magnetism,
- subnanometer catalysts
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