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Radial Distribution Function Analysis and Molecular Simulation of Graphene Nanoplatelets Obtained by Mechanical Ball Milling
JOM ( IF 2.6 ) Pub Date : 2021-01-02 , DOI: 10.1007/s11837-020-04499-5
M. R. Pagnola , F. Morales , P. Tancredi , L. M. Socolovsky

Graphene nanoplatelets have been synthesized by ball milling of synthetic graphite and its structural features studied by x-ray analysis using Mo Kα radiation followed by the proposal of a possible molecular arrangement using AVOGADRO® software. Additional characterization using complementary techniques was also performed. The radial and total distribution functions of the coordination number, as well as atomic distances within short-range order, revealed that oxygen atoms were incorporated into the material produced after 24 h of grinding. The structural disorder parameter (ξ) was found to be ~ 3.5, as well as superposition between the second and third coordination spheres (r ~ 2.4 × 10−1 nm), which can be attributed to the presence of oxygen atoms, as suggested by localized defects.



中文翻译:

机械球磨获得的石墨烯纳米片的径向分布函数分析和分子模拟

石墨烯的纳米片具有由人造石墨和其结构特点,通过使用莫X射线分析研究了球磨被合成ķ α辐射随后是可能的分子排列的使用阿伏伽德罗提案®软件。还使用补充技术进行了其他表征。配位数的径向和总分布函数以及短程内的原子距离表明,在研磨24小时后,氧原子被掺入了所产生的材料中。结构无序参数(ξ)被发现是3.5〜,以及在第二和第三配位层之间重叠([R  〜2.4×10 -1 纳米),这可以归因于氧原子的存在,如局部缺陷所暗示。

更新日期:2021-01-02
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