超卤素和超碱金属是两类分别具有强氧化性和强还原性的典型超原子团簇，在化学领域具有广泛的应用前景。目前，对于这两类团簇的研究方兴未艾，亟待从理论上预测出更加多样化的、性能更优的超卤素和超碱金属团簇。本项目拟通过革新内核、取代配体和突破模式三个方面的创新，设计多种新型超卤素和超碱金属团簇，进一步丰富超原子家族，并为实验合成提供品优的候选物。总结经验规律，为超卤素和超碱金属团簇的理论设计提供若干新策略，进一步推动对超原子团簇的探索研究，为超原子化学的发展做出中国科学工作者的积极创新贡献。

Superhalogen and superalkali are two series of typical superatom clusters with extremely high oxidizing and reducing ability, and thus they possess broad application prospects in chemistry. Nowadays, the study of superhalogen and superalkali clusters is still a hot topic, and it is urgently desired to predict more superhalogen and superalkali clusters of different types and high-performance in theory. This project will design several new kinds of superhalogen and superalkali clusters by renovating cores, replacing ligands, and breaching the modes of traditional superhalogens and superalkalis, which will bring additional members to the superatom family and provide a large number of excellent superhalogen and superalkali candidates for the experimental synthesis of such species. It is hoped that this project could provide several new strategies for the theoretical design of new superhalogen and superalkali clusters to further promote the investigation on superatoms and make active and innovative contribution of Chinese researchers to the development of superatom chemistry.