基于密度泛函理论，模拟了氧分子在3种典型碳纳米颗粒（富勒烯、碳纳米管和石墨烯）表面的吸附，计算了氧分子垂直和平行吸附于碳纳米颗粒表面的吸附能和吸附距离，确定氧分子在六元环中心平行吸附为最稳定构型．氧分子在3种碳纳米颗粒表面的吸附作用受到碳纳米颗粒的曲率和表面电荷分布的影响，吸附作用力大小顺序为石墨烯＞富勒烯＞碳纳米管．电荷分布结果表明，氧分子在碳纳米管、石墨烯表面吸附时无显著的电荷转移，而富勒烯与氧分子之间有部分电荷（0．21e）转移．
Based on density function theory ( DFT) , molecular oxygen adsorption on typical carbon nanonanoparticles ( CNPs) , including fullerene, carbon nanotubes and graphene, are simulated. We calculated the adsorption distance and energy of vertical and parallel adsorption configurations and found that the most stable adsorption configuration is parallel adsorption in the center of the hexatomic ring on CNPs surface. The interactions between oxygen and CNPs are affected by curvature and surface charge distribution of CNPs, and the order of interaction strength is graphene> fullerene > carbon nanotubes. The charge distributions show that no significant charge transfer on graphene and carbon nanotubes and 0.21e charge transfer from fullerene to molecular oxygen.
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