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Feature-Rich Geometric and Electronic Properties of Carbon Nanoscrolls

机译:具有富含碳纳米筒的几何和电子特性

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摘要

How to form carbon nanoscrolls with non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable for studying the combined effects due to the finite-size confinement, the edge-dependent interactions, the interlayer atomic interactions, the mechanical strains, and the magnetic configurations. The complex mechanisms can induce unusual essential properties, e.g., the optimal structures, magnetism, band gaps and energy dispersions. To reach a stable spiral profile, the requirements on the critical nanoribbon width and overlapping length will be thoroughly explored by evaluating the width-dependent scrolling energies. A comparison of formation energy between armchair and zigzag nanoscrolls is useful in understanding the experimental characterizations. The spin-up and spin-down distributions near the zigzag edges are examined for their magnetic environments. This accounts for the conservation or destruction of spin degeneracy. The various curved surfaces on a relaxed nanoscroll will create complicated multi-orbital hybridizations so that the low-lying energy dispersions and energy gaps are expected to be very sensitive to ribbon width, especially for those of armchair systems. Finally, the planar, curved, folded, and scrolled graphene nanoribbons are compared with one another to illustrate the geometry-induced diversity.
机译:如何形成具有非均匀曲率的碳纳米曲线是值得详细的调查。第一原理方法适用于研究由于有限尺寸的限制,边缘依赖性相互作用,层间原子相互作用,机械菌株和磁性配置的组合效应。复杂机制可以诱导不寻常的基本特性,例如最佳结构,磁,带间隙和能量分散。为了达到稳定的螺旋形轮廓,通过评估宽度依赖性滚动能量,将彻底探索关键纳米卷宽度和重叠长度的要求。扶手椅和Zigzag纳秒之间的形成能量比较可用于理解实验表征。 Zigzag边缘附近的旋转和旋转分布被检查为其磁环境。这占旋转退化的保护或破坏。放松的纳米卷上的各种弯曲表面将产生复杂的多轨道杂交,使得低位能量分散和能量间隙预计对带宽非常敏感,特别是对于扶手椅系统。最后,彼此比较平面,弯曲,折叠和滚动的石墨烯纳米峰以说明几何形状诱导的多样性。

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