运用基于第一性原理的密度泛函理论,系统研究了处于外电场中分层掺B并吸附不同数目H2O碳纳米管体系的结构稳定性和电子场发射性能.研究表明:第3层掺B并吸附5个H2O的B3CNT+5H2O体系结构最稳定,管帽处Mulliken电荷最密集,尤其与单独掺B的B3CNT和单独吸附H2O的B3CNT+5H2O相比,其Fermi能级处态密度分别增加20%和33%,故前者具有优异的电子场发射性能. The first-principles density functional theory (DFT) was used to systematically study the structural stability and electron field emission performance of layered carbon doped with different numbers of carbon nanotubes in an external electric field. The results show that the third layer doped with B The results show that the structure of B3CNT + 5H2O adsorbing 5 H2O is the most stable and the Mulliken charge is the most intensive at the cap. Compared with B3CNT alone and B3CNT + 5H2O adsorbing H2O, % And 33%, so the former has excellent electron field emission properties.