Li Shunning, Chen Zhefeng, Wang Zhi, Weng Mouyi, Li Jianyuan, Zhang Mingzheng, Lu Jing, Xu Kang, Pan Feng
School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, China.
State Key Laboratory of Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, China.
Natl Sci Rev. 2022 Feb 26;9(6):nwac028. doi: 10.1093/nsr/nwac028. eCollection 2022 Jun.
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 (1D) 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 1D atomic chains and their categorization into a variety of chemical families. A subtle interplay is revealed between the prototypical 1D structural motifs and their chemical space. Leveraging the structure graphs, we elucidate the self-passivation mechanism of 1D 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.
近几十年来，得益于借助先进计算技术表征低维材料（LDMs）结构和化学性质的前所未有的能力，低维材料的发现呈指数级增长。最近，二维化合物的成功促使人们对一维（1D）原子链进行广泛研究。在此，我们提出一种基于图论的体晶体结构块拓扑分类方法，从而识别出可剥离的一维原子链，并将其归类为各种化学家族。揭示了典型的一维结构基序与其化学空间之间的微妙相互作用。利用结构图，我们阐明了孤电子对赋予一维化合物的自钝化机制，并揭示了电子带隙对由结构单元之间连接形成的阳离子渗流网络的依赖性。这种基于图论的形式体系可为未来低维材料的设计提供灵感来源。
