材料科学
碳纳米管
分子动力学
纳米管
纳米结构
纳米技术
金属
化学物理
管(容器)
碳纤维
复合材料
复合数
计算化学
物理
化学
冶金
标识
DOI:10.1103/physrevb.76.045404
摘要
High-pressure induced structural reassembly of single-walled carbon nanotubes (SWNTs) inside carbon nanotube extruders is investigated by reactive molecular dynamics simulations. It is found that the encapsulated SWNTs undergo a series of structural transformations depending on tube diameters with increasing internal pressure, and finally reassemble into hybrid $s{p}^{2}\text{\ensuremath{-}}s{p}^{3}$ cross-linked multilayered tubular nanostructures inside the nanotube extruders. Density-functional calculations show that strong compression causes a semiconducting-to-metallic transition in the encapsulated tubes. The metallic properties of the formed nanostructures are mainly attributed to the shortening of carbon bonds and strong interlayer correlation.
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