采用第一原理密度泛函理论方法，对碳纳米锥以及氢原子在两种180º旋转位移角的碳纳米锥表面吸附与迁移的几何结构和电子结构进行了研究。通过能隙及过渡态分析可知氢原子吸附后其电学性质依赖于顶端五元环的排布方式。另外，在顶端五元环上吸附比在碳纳米锥锥体吸附更稳定，且电荷转移量也最大，化学吸附氢原子明显改变了氢原子附近碳原子的C-C键长，引起局域结构由sp2杂化向sp3杂化转变。%This paper investigates the geometries and electronic properties of adsorption and transportation of carbon nanocones and hy-drogen atoms on the surface of carbon nanocones with two 180o angles of disclination by first-principle density functional theory. The a-nalysis on the energy gap and transition state shows that the electronic properties of hydrogen atoms depend on the configuration of five-membered rings on the apex after adsorption. In addition, it is found that the adsorption on the five-membered rings is more stable than that on the body of carbon nanocones, the charge transfer amount is the largest and hydrogen atoms by chemical adsorption change the length of C-C bond of carbon atoms nearby, which leads to the local structure change from sp2 to sp3 hybridization.
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