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Exact Geometric Relationships, Symmetry Breaking and Structural Stability for Single-Walled Carbon Nanotubes

机译:单壁碳纳米管的精确几何关系,对称性破坏和结构稳定性

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We pioneered a study about how the geometric relationship of single-walled carbon nanotubes(SWCNT) is influenced by curvature factor and non-planar geometry factor in cylindrical coordinate system based on the assumption of complete symmetry. The bond length and angle of every carbon-carbon bonds are determined by using the principle of the minimum energy. The results of the paper include(1) From the calculation result, the symmetry breaking appears for chiral carbon nanotubes, while the part symmetry appears for achiral carbon nanotubes with increasing curvature.(2) The synergistic effect of bond lengths and bond angles is first found.(3) We conclude that the influence of non-planar geometry factor can be completely ignored on bond lengths and bond angles when the curvature parameter has been included in the model.(4)The two fractal dimensions are given from the nanoscale to the macroscale for zigzag topology and armchair topology respectively. Fractal dimensions of SWCNT show special characteristics, varying with the length of SWCNT until the lengths approach infinity. The close and inevitable correlations among curvature, symmetry breaking and stability of SWCNTs can be summed up as: the increase of curvature causes symmetry breaking,and such symmetry breaking will further reduce the structural stability.
机译:我们基于完全对称性的假设,开创了研究圆柱壁坐标系中单壁碳纳米管(SWCNT)的几何关系如何受曲率因子和非平面几何因子影响的方法。每个碳-碳键的键长和键角均采用最小能量原理确定。论文的研究结果包括:(1)从计算结果来看,手性碳纳米管的对称性破裂出现,曲率增大的非手性碳纳米管的部分对称出现。(2)键长和键角的协同效应是首先的发现。(3)我们得出结论,当模型中包含曲率参数时,可以完全忽略非平面几何因子对键长和键角的影响。(4)从纳米尺度到分别为锯齿形拓扑和扶手椅形拓扑。 SWCNT的分形维数显示出特殊的特性,随SWCNT的长度而变化,直到长度接近无穷大。 SWCNTs的曲率,对称破坏和稳定性之间的紧密而必然的联系可以归纳为:曲率的增加会引起对称破坏,而这种对称破坏将进一步降低结构的稳定性。

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