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石墨烯单层材料的出现引起了人们对于二维材料极大的研究兴趣.如何确定二维单层材料的稳定结构是一个基本的问题.近年来,基于势能面的全局结构搜索方法的发展为预测材料的稳定结构提供了一个十分有效的重要手段,在二维单层材料的结构搜索方面发现了许多新奇有趣的结构和性质,拓展人们对二维单层材料的认识.本文概述了近年来在二维单层材料全局结构搜索方面取得的一些研究进展,包括单质材料与二元化合物材料独特的结构与物性,以及它们潜在的应用前景.
The emergence of graphene single-layer material has aroused great interest for two-dimensional materials.How to determine the stable structure of two-dimensional single-layer material is a basic problem.In recent years, the development of global structure search method based on potential energy surface Predicting the stable structure of materials provides a very effective and important means to discover many novel and interesting structures and properties in the structure search of two-dimensional single-layer materials, and to expand people’s understanding of two-dimensional single-layer materials.This paper summarizes recent years Some progress made in the search of the global structure of 2D monolayer materials, including the unique structure and physical properties of elemental and binary compounds, and their potential application prospects.