Abstract

Using the semi-empirical quantum chemical PM3 method the energies of carbon nanoscrolls formed from flat zigzag graphene nanoribbons 46zGNR and 70zGNR are calculated. For this purpose a simple algorithm to define the Cartesian coordinates of the atoms of a carbon nanoscroll is proposed. The dependences of the energy of the nanoscrolls relative to the energy of the corresponding flat nanoribbon on the inner radius of nanoscroll obtained using both the quantum chemical calculations and the semi-classical analytical model shows the bistability of the system. This shows promise for nanoscroll-based nanoelectromechanical systems.

中文翻译：

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锯齿形石墨烯纳米带碳纳米卷能量的量子化学计算

摘要

使用半经验量子化学PM3方法，计算了由锯齿形的扁平石墨烯纳米带46zGNR和70zGNR形成的碳纳米卷的能量。为此，提出了一种简单的算法来定义碳纳米卷的原子的笛卡尔坐标。纳米卷的能量相对于相应的扁平纳米带的能量对使用量子化学计算和半经典分析模型获得的纳米卷的内径的依赖性表明了该系统的双稳态性。这表明了基于纳米滚动的纳米机电系统的前景。