甲基修饰单壁碳纳米管的几何结构、束缚能和电子结构

采用brenner经验势通过计算甲基吸附在碳纳米管上吸附能的方法找到了甲基修饰单壁碳纳米管最稳定的几何结构，并且发现甲基吸附在单壁碳纳米管上吸附能随着碳纳米管的直径的增加而减少，最后运用从密度泛函紧束缚方法计算了甲基修饰碳纳米管的电子态密度，发现当甲基修饰碳纳米管后，碳纳米管在费米能级附近出现局域态，改变了碳纳米管的光电特性，因此，甲基修饰的单壁碳纳米管有可能成为制造纳米发光元器件重要原材料之一．

The geometric structures, binding energies and electronic structures of single-walled carbon nanotubes modified with CH3 radicals

We investigate the stable structure of single-walled carbon nanotubes modified with CH_3 radicals by calculating the binding energy from the reactive empirical bond order potential function developed by Brenner. It is found that the binding energy of CH_3 radicals adsorbed on the outside wall of single-walled carbon nanotubes decreases with the increasing of the radius of the tube. The electronic structure of the single-walled carbon nanotube decorated with CH_3 is studied based on ab initio calculation, the density of the electronic states is substantially modified near the Fermi level and may in turn modify its electronic and related optoelectronic properties.