氮掺杂单壁碳纳米管结构的第一原理计算

利用第一原理, 通过密度泛函理论计算掺杂氮原子的单壁碳纳米管几种可能的几何结构. 研究表明, 含氮的锯齿型单壁碳纳米管比含氮的扶手椅型单壁碳纳米管的几何结构稳定; 在富含氮的单壁碳纳米管中, 径向形变比轴向形变明显, 并讨论了掺杂氮后碳纳米管中碳氮原子间的键合情况. 

First-principle Calculations of Structure of Nitrogen Doping Single-walled Carbon Nanotubes

Calculations have been made for the configurations of single-walled carbon nanotubes containing substitutional nitrogen impurity atoms with ab initio density functional theory. It has been found that N-doped zigzag single-walled carbon nanotubes are more stable than N-doped armchair carbon nanotubes. When more nitrogen atoms are incorporated into single-walled carbon nanotubes, the change of the structure along the tube longitude is greater than that along the tube axis. And we also have studied the bond structures for N-doped single-walled carbon nanotubes in detail.