Molecular dynamics simulation of graphene sinking during chemical vapor deposition growth on semi-molten Cu substrate

查看全文 作　　者：Ziwei [1,2]Xu;Guanghui [1]Zhao;Lu [2,3]Qiu;Xiuyun [4]Zhang;Guanjun [1]Qiao;Feng [2,3]Ding

机构地区：[1]School of Materials Science and Engineering,Jiangsu University,Zhenjiang 212013,China;[2]Centre for Multidimensional Carbon Materials,Institute for Basic Science,Ulsan 44919,Korea;[3]School of Materials Science and Engineering,Ulsan National Institute of Science and Technology(UNIST),Ulsan 44919,Korea;[4]College of Physics Science and Technology,Yangzhou University,Yangzhou 225002,China

出　　处：《npj Computational Materials》索引2020年第1期,共10页

基　　金：This work is supported by the National Natural Science Foundation of China(11774136,11404144,11574262);Project funded by China Postdoctoral Science Foundation(2016M601722,2018T110445);China Scholarship Council program(201908320231);Jiangsu Qinlan Project([2019],3);the Advanced Talents Foundation of Jiangsu University(14JDG120). 摘　　要：Copper foil is the most promising catalyst for the synthesis of large-area,high-quality monolayer graphene.Experimentally,it has been found that the Cu substrate is semi-molten at graphene growth temperatures.In this study,based on a self-developed C–Cu empirical potential and density functional theory(DFT)methods,we performed systematic molecular dynamics simulations to explore the stability of graphene nanostructures,i.e.,carbon nanoclusters and graphene nanoribbons,on semi-molten Cu substrates. 关键词：dynamics semi MONOLAYER

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Molecular dynamics simulation of graphene sinking during chemical vapor deposition growth on semi-molten Cu substrate

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