中文摘要：

利用第一性原理电子结构计算方法,基于密度函数理论（DFT）,研究了硼（B）/磷（P）掺杂单壁碳纳米管.有无外电场时的总能量,Mayer键级,能带结构和态密度被计算.结果表明有电场时B/P掺杂单壁碳纳米管比无电场时更稳定.B/P掺杂单壁碳纳米管有特殊的能带结构,非常不同于B/N掺杂碳纳米管;由于硼/磷掺杂打破了单壁碳纳米管的对称结构,使得金属型碳纳米管被转换为半导体型.B/P掺杂单壁碳纳米管中的成键方式被详细研究.

英文摘要：

Boron（B）/phosphorus（P） doped single wall carbon nanotubes（B/P doped SWNT） are studied by using the First-Principle electronic structure calculation method based on density function theory（DFT）.Total energy under the electric field and without external electric field,Mayer bond order,band structure and density of states are calculated.The results show that the B/P doped single wall carbon nanotubes under the electric field are more stable than that without electric field.It concludes that the B/P doped SWNT have special band structure which is quite different from B/N doped carbon nanotubes,and that metallic carbon nanotubes will be converted to semiconductor due to boron/phosphorus doping which breaks the symmetrical structure.The bonding forms in B/P doped SWNT are investigated in detail.