典型文献
Graph-based discovery and analysis of atomic-scale one-dimensional materials
文献摘要：
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(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.
文献关键词：
中图分类号：
作者姓名：
Shunning Li;Zhefeng Chen;Zhi Wang;Mouyi Weng;Jianyuan Li;Mingzheng Zhang;Jing Lu;Kang Xu;Feng Pan
作者机构：
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;Electrochemistry Branch,Sensor and Electron Devices Directorate,Power and Energy Division,US Army Research Laboratory,Adelphi,MD 20783,USA
文献出处：
引用格式：
[1]Shunning Li;Zhefeng Chen;Zhi Wang;Mouyi Weng;Jianyuan Li;Mingzheng Zhang;Jing Lu;Kang Xu;Feng Pan-.Graph-based discovery and analysis of atomic-scale one-dimensional materials)[J].国家科学评论（英文版）,2022(06):109-118
A类：
LDMs,exfoliable
B类：
Graph,discovery,analysis,atomic,scale,dimensional,materials,decades,have,witnessed,exponential,growth,low,benefiting,from,unprecedented,capabilities,characterizing,their,structure,chemistry,aid,advanced,computational,techniques,Recently,success,compounds,has,encouraged,extensive,research,into,1D,chains,Here,present,methodology,topological,classification,structural,blocks,bulk,crystals,theory,leading,identification,categorization,variety,chemical,families,subtle,interplay,revealed,between,prototypical,motifs,space,Leveraging,graphs,elucidate,self,passivation,mechanism,imparted,by,lone,pairs,dependence,electronic,band,gap,cationic,percolation,network,formed,connections,units,This,formalism,could,serve,source,stimuli,future,design
AB值：
0.623298
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