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Interaction of Ethylene Carbonate and Graphene Chip: Density Functional Theory Study

机译：碳酸亚乙酯与石墨烯芯片的相互作用：密度泛函理论研究

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摘要

Density functional theory (DFT) calculations have been applied to complexes composed of ethylene carbonate (EC) with a graphene chip to theoretically elucidate the interaction of EC with the graphene. A graphene chip consisting of 14 benzene rings and one EC molecule were examined as the interaction system. Ten binding sites of EC were examined as binding e points around the graphene chip. EC binds to a hexagonal position corresponding to the central of benzene ring of graphene surface. In addition, EC can bind to the edge region of graphene. The energy of EC in the edge region was 4.2 kcal/mol more stable than that of the hexagonal position. The activation barriers for diffusion of EC on the graphene surface were significantly low (less than 0.2 kcal/mol), indicating that EC, put on the surface, can move freely on the graphene surface and then down into the edge region.
机译：密度泛函理论（DFT）计算已应用于由碳酸亚乙酯（EC）与石墨烯芯片组成的配合物，从理论上阐明了EC与石墨烯的相互作用。研究了由14个苯环和一个EC分子组成的石墨烯芯片作为相互作用系统。检查了十个EC的结合位点，作为石墨烯芯片周围的结合e点。 EC结合至对应于石墨烯表面的苯环的中心的六边形位置。另外，EC可以结合到石墨烯的边缘区域。 EC在边缘区域的能量比六角形位置的能量稳定4.2 kcal / mol。 EC在石墨烯表面上扩散的激活势垒非常低（小于0.2 kcal / mol），表明放置在表面上的EC可以在石墨烯表面上自由移动，然后向下进入边缘区域。

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  • 来源
    《Japanese journal of applied physics》 |2012年第1issue2期|p.01AH07.1-01AH07.3|共3页
  • 作者

    Shigeaki Abe; Fumio Watari; Hiroto Tachikawa;

  • 作者单位

    Department of Biomedical, Dental Medicals and Engineering, Graduate School of Dental Medicine, Hokkaido University, Sapporo 060-8586, Japan;

    Department of Biomedical, Dental Medicals and Engineering, Graduate School of Dental Medicine, Hokkaido University, Sapporo 060-8586, Japan;

    Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan;

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