中文摘要：

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.

英文摘要：

The structural stability and electronic field emission properties of carbon nanotubes doped with a boron atom in different layers and adsorbed with several H2O molecules,as well as located in the applied electric field,are analyzed by means of the density functional theory based on the first-principles.The results show that the structure of B3CNT ＋ 5H2O doped by a boron atom in the third layer and adsorbed with five H2O molecules is most stable,the distribution of Mulliken charge on the tube cap is most dense.In particular,compared with the B3CNT doped by a boron atom and CNT ＋ 5H2O adsorbed with five H2O molecules solely,the density of states at the Fermi energy level for B3CNT ＋ 5H2O increases by 20% and 33% respectively.Therefore,the latter has the best field emission property.