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中国物理学会期刊

单壁碳纳米管弹性性质的羟基接枝效应

CSTR: 32037.14.aps.57.3666

The effects of the grafted hydroxyl on the elastic properties of single-walled carbon nanotubes

CSTR: 32037.14.aps.57.3666
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  • 用分子动力学方法研究了端口接枝不同数量羟基对扶手椅型和锯齿型单壁碳纳米管弹性模量的影响.结果表明,未接枝的扶手椅型(5, 5),(10,10)管和锯齿型(9, 0),(18, 0)管杨氏模量分别为948,901和804,860GPa.在接枝2—8个羟基情况下,锯齿型单壁碳纳米管拉伸杨氏模量基本不随接枝数量增加发生变化,而扶手椅单壁碳纳米管则不同,接枝状态下的弹性模量比未接枝状态小很多,但接枝一定数量后,其杨氏模量又略增到某一稳定值.分别从接枝后碳纳米管变形电子密度等值线结构、C—C键长和系统结合能变化规律等方面,对单壁碳纳米管弹性模量的接枝效应进行了分析.

     

    The molecular dynamics method was used to investigate the elastic properties of armchair and zigzag single-walled carbon nanotubes grafted by hydroxyl on their ports. The results showed that the Young's moduli of ungrafted armchair (5, 5),(10,10) and zigzag (9, 0) , (18,0) single-walled carbon nanotubes were 948,901 and 804, 860GPa, respectively. When the single-walled carbon nanotubes were grafted by 2 to 8 hydroxyl functional groups, the Young's modulus of the zigzag single-walled carbon nanotubes was little changed, while the Young's modulus of the armchair single-walled nanotubes first decreased significantly due to the grafting, then increased appreciably to some steady value with increasing of the grafts after having been grafted to certain numbers. The reasons were analyzed in terms of the isoline structure of deformation electron density, C—C bond-length and the system binding energy variation of the carbon nanotubes with different graft numbers.

     

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