论文部分内容阅读
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 study the influence of different grafted hydroxyl groups on the elastic modulus of armchair and zigzag single-walled carbon nanotubes. The results showed that the non-grafted armchair type (5,5), (10, 10) Young’s modulus of tube and zigzag (9,0) and (18,0) tubes were 948,901 and 804,860GPa, respectively.When 2-8 hydroxyl groups were grafted, zigzag single-walled carbon nanotubes The modulus does not change with the increase of grafting number, while the armchair single-walled carbon nanotubes are different, the elastic modulus in grafted state is much smaller than that in non-grafted state, but after grafting a certain amount, the Young’s modulus The amount and a little more to a certain stability value.According to the deformation of the electron density structure of the carbon nanotubes after grafting, C-C bond length and binding energy of the system and other aspects of the single-walled carbon nanotube elastic modulus Grafting effects were analyzed.