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Mechanical behaviour of BC_3 compound and pure carbon nanotubes with topological defects

机译:具有拓扑缺陷的BC_3化合物和纯碳纳米管的力学行为

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摘要

In the framework of all-electron density functional theory, we present a comparative study of the pure carbon and BC_3 compound nanotubes containing different kinds of topological defects (seven-, eight- and nine-membered rings) under uniaxial tensions. The formation energies of the topological defects for pure carbon nanotubes are significantly higher than those for BC_3 compound nanotubes. For both pure and compound nanotubes, sidewall defects by seven- and eight-membered rings become energetically preferred to form when the uniaxial strain approaches about 6.5 percent. In contrast, the total energy of the nanotube with a nine-membered ring defect is always much higher than the others. The formation mechanism of a Stone-Wales (5-7-7-5) defect in the pure carbon nanotubes is studied and we find that the barrier energy for the formation of a defect decreases monotonically with increasing strain.
机译:在全电子密度泛函理论的框架下,我们对单轴张力下含有不同拓扑缺陷(七元,八元和九元环)的纯碳和BC_3复合纳米管进行了比较研究。纯碳纳米管的拓扑缺陷形成能明显高于BC_3复合纳米管。对于纯纳米管和复合纳米管,在单轴应变接近6.5%时,在能量上更倾向于形成由七元环和八元环形成的侧壁缺陷。相反,具有九元环缺陷的纳米管的总能量总是远高于其他的。研究了纯碳纳米管中Stone-Wales(5-7-7-5)缺陷的形成机理,发现随着缺陷的增加,形成缺陷的势垒能量单调降低。

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