Graph-based discovery and analysis of atomic-scale one-dimensional materials
Graph-based discovery and analysis of atomic-scale one-dimensional materials作者机构：School of Advanced Materials Peking University Shenzhen Graduate School State Key Laboratory of Mesoscopic Physics and Department of Physics Peking University Electrochemistry Branch Sensor and Electron Devices Directorate Power and Energy DivisionUS Army Research Laboratory
出 版 物：《National Science Review》 (国家科学评论(英文版))
年 卷 期：2022年第9卷第6期
页 面：114-123页
核心收录：
学科分类：08[工学] 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] 0701[理学-数学] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）]
基 金：supported by the Soft Science Research Project of Guangdong Province (2017B030301013) the Chemistry and Chemical Engineering Guangdong Laboratory (1922018) the Shenzhen Science and Technology Research Grant(GXWD20201231165807007-20200807111854001) the Basic and Applied Basic Research Foundation of Guangdong Province (2020A1515110843)
主 题：low-dimensional materials 1D atomic chains graph theory topological classification density functional theory
摘 要：Recent decades have witnessed an exponential growth in the discovery of low-dimensional materials(LDMs), benefiting from our unprecedented capabilities in characterizing their structure and chemistry with the aid of advanced computational techniques. Recently, the success of two-dimensional compounds has encouraged extensive research into one-dimensional(1 D) atomic chains. Here, we present a methodology for topological classification of structural blocks in bulk crystals based on graph theory,leading to the identification of exfoliable 1 D atomic chains and their categorization into a variety of chemical families. A subtle interplay is revealed between the prototypical 1 D structural motifs and their chemical space. Leveraging the structure graphs, we elucidate the self-passivation mechanism of 1 D compounds imparted by lone electron pairs, and reveal the dependence of the electronic band gap on the cationic percolation network formed by connections between structure units. This graph-theory-based formalism could serve as a source of stimuli for the future design of LDMs.
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