论文部分内容阅读
采用基于BrennerⅡ势的非平衡态分子动力学方法,模拟研究了300 K温度下经氢化学修饰的(10,0)单壁碳纳米管的热导率.研究显示功能化后碳管的热导率有明显减小,当有一列碳原子被氢化后(功能化程度为5%),碳管的热导率减小了大约1/3,为了进一步解释这种功能化对碳纳米管热导率的影响,计算了不同功能化程度下碳纳米管的声子谱.
The thermal conductivity of hydrogen-chemically modified (10,0) single-walled carbon nanotubes at 300 K was modeled using a non-equilibrium molecular dynamics method based on the Brenner II potential. The thermal conductivity of the functionalized carbon nanotubes Rate is significantly reduced, when a column of carbon atoms are hydrogenated (5% of the degree of functionalization), the thermal conductivity of carbon nanotubes reduced by about 1/3, in order to further explain this functionalized carbon nanotube thermal conductivity The phonon spectra of carbon nanotubes at different degrees of functionalization were calculated.