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Structure of chiral single-walled carbon nanotubes under hydrostatic pressure

机译:流体静力学下手性单壁碳纳米管的结构   压力

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摘要

We investigate the structural parameters, i.e. bond lengths and bond anglesof chiral tubes of various chiralities. The procedure used is based on helicaland rotational symmetries and Tersoff potential. The results indicate that atambient condition, there are equal bond lengths and three unequal bond anglesin the structure of chiral tubes. The bond length depends much more on thechirality and very slightly on the tube radius. Length of the tubes does notplay very significant role on bond length and bond angles. These C-C bonds wererecalculated under hydrostatic pressure. The bond length compresses withpressure while the bond angles remain practically unchanged. We also carry outanalysis regarding the cross sectional shape of chiral tubes and its pressuredependence. It is found that at some pressures, transition from circular tooval cross section takes place. The transition pressure is found to stronglydepend on the radius and chirality of tube. At this transition, correspondingto given elliptical cross section, the bond length for all chiral tubes isidentical. This behavior of bond length is different from achiral tubes.
机译:我们研究了结构参数,即各种手性的手性管的键长和键角。使用的程序基于螺旋和旋转对称性以及Tersoff势。结果表明,在环境条件下,手性管的结构具有相等的键长和三个不相等的键角。结合长度更多地取决于手性,并且非常轻微地取决于管半径。管的长度对粘结长度和粘结角没有非常重要的作用。这些C-C键在静水压力下重新计算。粘合长度随压力压缩,而粘合角度实际上保持不变。我们还对手性管的横截面形状及其压力依赖性进行了分析。发现在某些压力下,发生了从圆形soval截面的过渡。发现过渡压力强烈取决于管的半径和手性。在该过渡处,对应于给定的椭圆形横截面,所有手性管的键长相同。键长的这种行为不同于非手性管。

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