掺硼水吸附碳纳米管电子场发射性能的第一性原理研究  

First-principles study of electron field emission from the carbon nanotube with B doping and H_2O adsorption

作　　者：陈国栋[1] 王六定[1] 张教强[2] 曹得财[1] 安博[1] 丁富才[1] 梁锦奎[1] 

机构地区：[1]西北工业大学应用物理系,西安710072 [2]西北工业大学应用化学系,西安710072

出　　处：《物理学报》2008年第11期7164-7167,共4页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:50771082;60776822);西北工业大学研究生创业种子基金(批准号:200863)资助的课题~~

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.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.

关 键 词：掺硼碳纳米管 吸附 密度泛函理论 电子场发射 

分 类 号：O462.4[理学—电子物理学]