金属Ni原子对石墨烯生长结构的影响  

Effect of metal Ni atoms on the growth structure of graphene

作　　者：张海燕 曹程雅[1] 施鹏 崔娟娟[1] ZHANG Hai-Yan;CAO Chen-Ya;SHI Peng;CUI Juan-Juan(Guangling College,Yangzhou University,Yangzhou 225000,China;Physical Science and Technology College,Yangzhou University,Yangzhou 225002,China)

机构地区：[1]扬州大学广陵学院,扬州225000 [2]扬州大学物理科学与技术学院,扬州225002

出　　处：《原子与分子物理学报》2023年第4期91-96,共6页Journal of Atomic and Molecular Physics

基　　金：微结构电磁功能材料省市共建山西省重点实验室开放课题(201902);中央引导地方科技发展资金项目(YDZJSX2021B011)。

摘　　要：基于Material Studio软件平台,利用分子动力学方法,对Ni原子与石墨烯层状结构相互作用和晶体结构变化过程进行模拟分析,得到如下结论:低浓度Ni原子会吸附在石墨烯表面层沿边缘生长,活性从中心向边缘逐渐降低,高浓度的Ni原子会溶解到内层石墨烯中.当石墨烯层数增加,附着在表层石墨烯的Ni原子生长排列范围扩大,且在石墨烯表面形成的点阵排列被破坏,附着在内层石墨烯的Ni原子比表层石墨烯Ni原子排列更散乱,同时石墨烯生长结构逐渐出现弯曲;随着层数增多和Ni原子浓度增加,石墨烯的拉伸强度也随之增加,石墨烯生长缺陷的偏转角度也随之增大.通过计算以上结构的径向分布函数(RDF),验证了石墨烯长程有序到短程有序的结构变化过程.By using the molecular dynamics simulation based on the Material Studio software,the interaction between Ni atoms and graphene layered structure and the change process of crystal structures are simulated and analyzed.The results are as follows:low concentration Ni atoms are adsorbed on the graphene surface layer and grow along the edge,the activity decreases gradually from center to edge,and high concentration Ni atoms dissolve into the inner graphene.As the number graphene layers increases,The growth and arrangement range of Ni atoms attached to the surface graphene is expanded,and the lattice arrangement formed on the surface of graphene is destroyed,the arrangement of Ni atoms attached to the inner graphene is more scattered than those attached to the surface layers,and the growth structure of graphene gradually bends.With the increasing layer number and Ni atom concentration,the tensile strength of graphene increases,and the deflection angle of graphene growth defects decreases from the center to the edge.By calculating the radial distribution function(RDF),the change process of the above structures from long-range order to short-range order was verified.

关 键 词：石墨烯 结构形变 分子动力学模拟 长程有序 短程有序 

分 类 号：O562.1[理学—原子与分子物理]