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首页> 外文期刊>Journal of Applied Physics >Linear correlation between binding energy and Young's modulus in graphene nanoribbons
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Linear correlation between binding energy and Young's modulus in graphene nanoribbons

机译：石墨烯纳米带的结合能与杨氏模量之间的线性关系

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摘要

Graphene nanoribbons (GNRs) have been suggested as a promising material for its use as nanoelectromechanical reasonators for highly sensitive force, mass, and charge detection. Therefore the accurate determination of the size-dependent elastic properties of GNRs is desirable for the design of graphene-based nanoelectromechanical devices. In this study we determine the size-dependent Young's modulus and carbon-carbon binding energy in a homologous series of GNRs, C_(4n~2+6n+2)H_(6n+4)(n = 2 -12), with the use of all electron first principles computations. An unexpected linearity between the binding energy and Young's modulus is observed, making possible the prediction of the size-dependent Young's modulus of GNRs through a single point energy calculation of the GNR ground state. A quantitative-structure-property relationship is derived, which correlates Young's modulus to the total energy and the number of carbon atoms within the ribbon. In the limit of extended graphene sheets we determine the value of Young's modulus to be 1.09 TPa, in excellent agreement with experimental estimates derived for graphite and suspended graphene sheets.
机译：石墨烯纳米带（GNRs）已被建议作为一种有前途的材料，可以用作高度灵敏的力，质量和电荷检测的纳米机电推理器。因此，对于石墨烯基纳米机电器件的设计，需要精确确定GNR的尺寸依赖性弹性。在这项研究中，我们确定了GNR的同源序列C_（4n〜2 + 6n + 2）H_（6n + 4）（n = 2 -12）中与尺寸有关的杨氏模量和碳-碳结合能，其中使用所有电子优先原理计算。观察到结合能和杨氏模量之间存在意外的线性关系，从而可以通过对GNR基态的单点能量计算来预测GNR的尺寸相关杨氏模量。得出了定量结构-性质关系，其将杨氏模量与带内的总能量和碳原子数相关。在延伸的石墨烯片的极限中，我们确定杨氏模量值为1.09 TPa，这与对石墨和悬浮石墨烯片的实验估计非常吻合。

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  • 来源
    《Journal of Applied Physics》 |2009年第5期|054318.1-054318.5|共5页
  • 作者

    Constantinos D. Zeinalipour-Yazdi; Constantinos Christofides;

  • 作者单位

    Department of Chemistry, University of Cyprus, Nicosia 1678, Cyprus;

    Department of Physics, University of Cyprus, Nicosia 1678, Cyprus;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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  • 正文语种 eng
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