中文摘要：

运用第一性原理研究了掺硼碳纳米管（BCNT）顶端吸附水分子后的电子场发射性能.结果表明：掺B及吸附H2O的碳纳米管（BCNT＋H2O）端部形成电子聚集的原子尺度微区,其电子态密度（DOS）在费米能级（Ef）附近有很大提高.根据计算的电子DOS,HOMO/LUMO及Mulliken电荷分布等可知BCNT＋H2O比CNT＋H2O有更好的场发射性能.

英文摘要：

The electron field emission performance of CNT doped with one Boron atom and with one adsorbed H2O molecular（BCNT＋H2O） was investigated through the calculations of density functional theory（DFT） in this paper.The results indicated that there is an atomic scale region of electron congregation near the top of BCNT＋H2O,and the electronic density of states（DOS） round the Fermi level is enhanced obviously.It is expected that BCNT＋H2O be suitable for the field emission of electrons,judging from the calculation results of DOS,HOMO/LUMO and Mulliken charge population.