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Phonon dispersions in graphene sheet and single-walled carbon nanotubes

机译:石墨烯片和单壁碳纳米管中的声子分散体

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In the present research paper, phonons in graphene sheet have been calculated by constructing a dynamical matrix using the force constants derived from the second-generation reactive empirical bond order potential by Brenner and co-workers. Our results are comparable to inelastic X-ray scattering as well as first principle calculations. At e??¤ point, for graphene, the optical modes (degenerate) lie near 1685 cma?’1. The frequency regimes are easily distinguishable. The lowfrequency ($e??” a?’ 0$) modes are derived from acoustic branches of the sheet. The radial modes can be identified with e??” a?’ 584 cma?’1. High-frequency regime is above 1200 cma?’1 (i.e. ZO mode) and consists of TO and LO modes. The phonons in a nanotube can be derived from zone folding method using phonons of a single layer of the hexagonal sheet. The present work aims to explore the agreement between theory and experiment. A better knowledge of the phonon dispersion of graphene is highly desirable to model and understand the properties of carbon nanotubes. The development and production of carbon nanotubes (CNTs) for possible applications need reliable and quick analytical characterization. Our results may serve as an accurate tool for the spectroscopic determination of the tube radii and chiralities.
机译:在本研究论文中,石墨烯片中的声子是通过使用布伦纳及其同事从第二代反应性经验键序势得出的力常数构造动力学矩阵来计算的。我们的结果可与非弹性X射线散射以及第一原理计算相媲美。在e点处,对于石墨烯,光学模(简并)位于1685 cma?’1附近。频率范围很容易区分。低频($ e ??” a?0 $)模式是从薄片的声学分支中导出的。径向模式可以用e ?? a?’584 cma?’1。高频范围高于1200 cma?1(即ZO模式),并且由TO和LO模式组成。纳米管中的声子可以使用六边形片的单层的声子通过区域折叠法得到。目前的工作旨在探索理论与实验之间的一致性。为了建模和理解碳纳米管的性质,非常需要对石墨烯的声子分散有更好的了解。碳纳米管(CNTs)的开发和生产用于可能的应用需要可靠且快速的分析表征。我们的结果可以作为光谱测定管半径和手性的准确工具。

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