氢气分子与碳纳米管缺陷相互作用的量子化学计算

采用分子力学和量子化学计算了氢气分子与椅式(5,5)、(6,6)和齿式(10,0)碳纳米管上两类缺陷的相互作用引起的能量和微观参数的变化.碳纳米管的原子平均能量可以反映碳纳米管张力大小和共轭表面扭曲程度.在各类缺陷中，通过分析计算得到的吸附能和键能、键级、净电荷等微观参数，发现氢气分子经由去掉一个碳原子所形成且位于碳纳米管中部的缺陷进入管内的趋势最大;与此类缺陷的相互作用主要表现在与氢气分子几何距离最接近的3个碳原子上，通过它们对整个缺陷的微观性质发生影响，缺陷对称性有所降低，并且明显地富集了较多的负电荷，使净电荷的分布更为不均匀.

Quantum chemistry calculation of interaction of hydrogen and carbon nanotube defects

The energy changes and microscopic parameters resulting from the interaction of hydrogen and two kinds of defects on carbon nanotubes chair(5,5), chair(6,6) and zigzag(10,0) were calculated by using molecular dynamics and quantum chemistry. The average energy per atom of carbon nanotubes reflected the tension and torsion of the conjugated surface. According to the cohesive energy obtained by calculation,the interaction was found to be relevant to the type and position of the defects.Hydrogen molecule passed most easily from the defect formed by removing one carbon atom and located in the middle of carbon nanotubes. According to bond energy, bond order and net charge, it was concluded that the carbon atoms on the edge of defects were positively or negatively charged by turns, the symmetry of the defects were reduced due to the interaction of hydrogen.More negative charges were enriched on the edge,and the distribution of net charge became more inequal. The interaction of hydrogen and the defect mainly occurred on the three carbon atoms most close to the hydrogen molecule, and influenced the microscopic properties.