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Continuum shell models for closed cage carbon nanoparticles

机译:封闭式笼碳纳米粒子的连续壳模型

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Fullerenes are closed cage carbon nanostructures and form the layers of carbon onions which have potential application in electronics industries. In this paper mechanical properties of such fullerenes are investigated using continuum shell models and Monte Carlo (MC) simulations. It is shown that elastic shell parameters originally derived for graphene or carbon nanotubes are also appropriate to model the shell properties of fullerene layers. A good representation of the MC results is obtained for effective elastic moduli of E ~ 5000 GPa in combination with an effective layer thickness of h ~ 0.07 nm. The most frequently proposed parameter set for carbon nanotubes with h ~ 0.34 nm and E ~ 1 TPa completely fails to predict the mechanical behavior of fullerenes. Further it is shown that the pentagonal atomic rings, required to form a closed cage structure, locally increase the hydrostatic stiffness of the faceted fullerenes, but also significantly reduce the stiffness of the surrounding hexagonal atomic rings. As the number of pentagons in a fullerene is restricted to 12 the proportion of the surface area covered by hexagons increases for larger fullerenes leading to a decrease in hydrostatic stiffness with fullerene size.
机译:富勒烯是封闭式笼碳纳米结构,形成碳洋葱层,其在电子工业中具有潜在的应用。在本文中,使用连续壳模型和蒙特卡罗(MC)模拟来研究这种富勒烯的机械性能。结果表明,最初用于石墨烯或碳纳米管的弹性壳参数也适合于模拟富勒烯层的壳性能。获得MC结果的良好表示,用于E〜5000GPa的有效弹性模量,与H〜0.07nm的有效层厚度组合。用于H〜0.34nm和e〜1 TPA的碳纳米管的最常见的参数完全不能预测富勒烯的机械行为。此外,示出了五边形原子环,所需的形成封闭式笼式结构,局部地增加刻面富勒烯的静压刚度,但也显着降低了周围六边形原子环的刚度。随着富勒烯中的偏逝的数量限制为12,六边形覆盖的表面积的比例随着较大的富勒烯而导致具有富勒烯尺寸的静脉僵硬度降低。

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