功能化单壁碳纳米管的热导率

采用基于BrennerⅡ势的非平衡态分子动力学方法，模拟研究了300K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.

Thermal conductivity of functionalized single-wall carbon nanotubes

The thermal conductivity at 300 K of (10,0) Single-wall carbon nanotubes that have been functionalized by chemical attachment of hydrogen atoms is studied by a nonequilibrium molecular dynamics (MD) method with Brenner II potential. The system exhibits a drop in thermal conductivity with functionalization. When 5% nanotube carbon atoms are hydrogenated, the thermal conductivity is reduced by about a factor of 1.5. To clarify this effect the phonon spectra of the nanotubes are investigated.