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Divacancies in graphene and carbon nanotubes

机译：石墨烯和碳纳米管的异常

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Divacancies are among the most important defects that alter the charge transport properties of single-walled carbon nanotubes (SWNT), and we here study, using ab initio calculations, their properties. Two structures were investigated, one that has two pentagons side by side with an octagon (585) and another composed of three pentagons and three heptagons (555777). We investigate their stability as a function of tube diameter, and calculate their charge transport properties. The 585 defect is less stable in graphene due to two broken bonds in the pentagons. We estimate that the 555777 becomes more stable than the 585 for a diameter of about 40 angstrom (53 angstrom) for an armchair (zigzag) SWNTs, indicating that they will prevail in large diameter multiwalled carbon nanotubes and graphene ribbons.
机译：弯折是改变单壁碳纳米管（SWNT）电荷传输性能的最重要缺陷之一，我们在这里使用从头算起的方法研究其性能。研究了两种结构，一种具有两个五边形与一个八边形并排放置（585），另一种结构由三个五边形和三个七边形构成（555777）。我们研究了它们作为管直径的函数的稳定性，并计算了它们的电荷传输性质。由于五边形中有两个断裂键，585缺陷在石墨烯中的稳定性较差。我们估计，对于扶手椅形（曲折形）SWNT，直径约40埃（53埃）时，555777变得比585更加稳定，这表明它们将在大直径的多壁碳纳米管和石墨烯碳带中占据主导地位。

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