The effects of grafted amine groups on the elastic properties of single-walled carbon nanotubes
The effects of grafted amine groups on the elastic properties of single-walled carbon nanotubes
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DOI：
10.1016/j.carbon.2008.11.002
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发表时间：
2009-03
期刊：
影响因子：
10.9
通讯作者：
Jianhui Yuan;K. Liew
中科院分区：
文献类型：
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作者：
Jianhui Yuan;K. Liew
采用分子动力学方法研究了胺接枝对扶手椅型（5，5）（10，10）和锯齿型（9，0）（18，0）单壁碳纳米管（SWCNTs）弹性性能的影响。结果表明，扶手椅型（5，5）（10，10）和锯齿型（9，0）（18，0）单壁碳纳米管的杨氏模量分别为948 GPa、901 GPa和804 GPa、860 GPa。当单壁碳纳米管接枝2-8-胺官能团时，锯齿形单壁碳纳米管的杨氏模量略有下降。接枝数量的增加不会导致模量的进一步降低，模量保持在没有接枝的模量的约95%。扶手椅SWCNT的行为有些不同。当它们最初与胺官能团接枝时，它们的杨氏模量迅速下降;但随着接枝物数量的增加而缓慢下降。当接枝数目超过6个时，模量保持在未接枝的模量的72%左右。结果表明，接枝胺对单壁碳纳米管弹性性能的影响与其手性角有关。根据不同接枝数碳纳米管的形变电子密度、C-C键长和系统形变势能的等值线结构规律，分析了这一现象。
The molecular dynamics method is used to investigate the effect of amine grafts on the elastic properties of armchair (5,5) (10,10) and zigzag (9,0) (18,0) single-walled carbon nanotubes (SWCNTs). The results show that Young’s moduli of armchair (5,5) (10,10) and zigzag (9,0) (18,0) SWCNTs with no grafts are 948GPa, 901GPa and 804GPa, 860GPa, respectively. When the SWCNTs are grafted with 2–8-amine functional groups, Young’s moduli of the zigzag SWCNTs decrease slightly. An increase in the graft number does not cause any further reduction in the moduli, which remain at about 95% of those without grafts. The armchair SWCNTs behave somewhat differently. When they are initially grafted with amine functional groups, their Young’s moduli drop quickly; but decrease slowly as the number of grafts increases. When the number of grafts exceeds 6, the moduli remain at about 72% of those without grafts. The results indicate that the effects of grafted amine on the elastic properties of SWCNTs are related to their chiral angle. This phenomenon is analyzed according to the law of the isoline structure of deformation electron density, C–C bond-length, and the system deformation potential energy of carbon nanotubes with different graft numbers.