He X Q, Kuang Y D, Chen C Y, Li G Q
Department of Building and Construction, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong.
J Phys Condens Matter. 2009 May 27;21(21):215301. doi: 10.1088/0953-8984/21/21/215301. Epub 2009 Apr 30.
Recent studies have shown that the chemical functionalization of carbon nanotubes weakens most of their mechanical properties such as the critical buckling force under compression and the critical buckling moment under torsion. However, the mechanical properties including the critical bending curvature and the critical bending moment of single-walled carbon nanotubes can be improved after functionalization as shown in this paper. The molecular mechanics simulations reveal that there exists an optimum functionalization degree at which the critical curvatures of the functionalized carbon nanotubes reaches its maximum value. The critical curvatures of the carbon nanotubes increase with increasing functionalization degree below the optimum value, while the critical curvatures change little as the functionalization degree is beyond the optimum value. The influences of the bending directions and the aspect ratios of the functionalized carbon nanotubes are also examined via molecular mechanics simulations.
最近的研究表明，碳纳米管的化学功能化会削弱其大部分机械性能，如压缩时的临界屈曲力和扭转时的临界屈曲力矩。然而，如本文所示，单壁碳纳米管的机械性能，包括临界弯曲曲率和临界弯矩，在功能化后可以得到改善。分子力学模拟表明，存在一个最佳功能化程度，在该程度下功能化碳纳米管的临界曲率达到最大值。在最佳值以下，碳纳米管的临界曲率随着功能化程度的增加而增加，而当功能化程度超过最佳值时，临界曲率变化很小。还通过分子力学模拟研究了功能化碳纳米管的弯曲方向和长径比的影响。
