The effects of Si doping on geometric and elec-tronic structure of closed carbon nanotube (CNT) are stud-ied by, a first-principles method, DMol. It is found that the local density of states at the Fermi level (EF) in...The effects of Si doping on geometric and elec-tronic structure of closed carbon nanotube (CNT) are stud-ied by, a first-principles method, DMol. It is found that the local density of states at the Fermi level (EF) increases due to the Si-doping and the non-occupied states above the EF go down toward the lower energy range under an external elec-tronic field. In addition, due to the doping of Si, a sub-tip on the CNT cap is formed, which consisted of the Si atom and its neighbor C atoms. From these results it is concluded that Si-doping is beneficial to the CNT field emission properties.展开更多
基金This work was supported by the National Natural Science F oundation of China(Grant No.90101004).
文摘The effects of Si doping on geometric and elec-tronic structure of closed carbon nanotube (CNT) are stud-ied by, a first-principles method, DMol. It is found that the local density of states at the Fermi level (EF) increases due to the Si-doping and the non-occupied states above the EF go down toward the lower energy range under an external elec-tronic field. In addition, due to the doping of Si, a sub-tip on the CNT cap is formed, which consisted of the Si atom and its neighbor C atoms. From these results it is concluded that Si-doping is beneficial to the CNT field emission properties.
