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Simulation of scrolled packings of graphone nanoribbons

机译：仿真纸值纳米纸纸填料

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摘要

A molecular mechanical model has been proposed for nanoribbons of graphone (graphene with single-sided hydrogenation), which takes into account deformations of valence bonds, valence and torsion angles, as well as non-bonded van der Waals and Coulomb interactions of atoms in a graphone nanoribbon. The ground states of the nanoribbons have been found using the proposed model. It has been shown that a rectangular fragment of graphone on a substrate formed by an infinite planar graphene sheet forms a flat monolayer, whereas a fragment that does not interact with the substrate takes a convex shape, the outer side of which contains the attached hydrogen atoms. The simulation of the dynamics has demonstrated that the single-sided structure of a graphone sheet is resistant to thermal vibrations (at temperatures T < 900 K, hydrogen atoms do not migrate from one side of the sheet to the other). The difference between the sides leads to a rapid folding of long-length free-standing graphone nanoribbons into scrolled structures. Thermal vibrations do not prevent the formation of scrolls, and the scrolls themselves are resistant to these vibrations.
机译：已经提出了用于纳米纳米纳米（具有单面氢化的石墨烯）的分子机械模型，这考虑了价键，价和扭转角度的变形，以及原子中的非键合范德华和库仑相互作用Graphone Nanoribbon。使用所提出的模型找到了纳米波堡的地面状态。已经表明，由无限平面的石墨烯片形成的基板上的矩形片段形成平坦的单层，而不与基板相互作用的片段采用凸形，其外侧包含附着的氢原子。动力学的模拟已经证明，瓦漆片的单侧结构耐热振动（在温度T <900k，氢原子不会从片材的一侧迁移到另一侧）。侧面之间的差异导致快速拆卸长长的独立式图形纳米臂进入滚动的结构。热振动不防止滚动的形成，并且涡旋卷材本身是耐受这些振动的。

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  • 来源
    《Physics of the solid state》 |2017年第6期|共7页
  • 作者

    Savin A. V.; Mazo M. A.;

  • 作者单位

    Russian Acad Sci Semenov Inst Chem Phys Ul Kosygina 4 Moscow 119991 Russia;

    Russian Acad Sci Semenov Inst Chem Phys Ul Kosygina 4 Moscow 119991 Russia;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 固体物理学;
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