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

作     者：ZHOU Si ZHAO Yan-Yan ZHAO Ji-Jun ZHOU Si;ZHAO Yan-Yan;ZHAO Ji-Jun

作者机构：Key Laboratory of Materials Modification by LaserIon and Electron Beams Dalian University of TechnologyMinistry of EducationDalian 116024China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2020年第39卷第7期

页      面：1185-1193页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 070205[理学-凝聚态物理] 08[工学] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China(91961204,11974068) the Fundamental Research Funds for the Central Universities of China(DUT20LAB110,DUT20LAB203) 

主　　题：cluster genetic algorithm magnetism subnanometer catalysts 

摘      要：Atomic clusters of subnanometer scale and variable chemical composition offer great opportunities for rational design of functional *** them,cage clusters doped with endohedral atom are particularly interesting owing to their enhanced stability and highly tunable physical and chemical *** 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 ***,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 ***,we give an outlook for some future directions of cluster science.