分层掺B和吸附H_2O碳纳米管的结构稳定性及电子场发射性能  

Structural stability and field emission properties of carbon nanotubes doped by a boron atom and adsorbed with several H_2O molecules

作　　者：王益军[1,2] 王六定[1] 杨敏[1] 刘光清[1] 严诚[3] 

机构地区：[1]西北工业大学理学院,西安710129 [2]咸阳师范学院物理与电子工程学院,咸阳712000 [3]北方夜视技术股份有限公司,西安710065

出　　处：《物理学报》2010年第7期4950-4954,共5页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:50771082;60776822);陕西省自然科学基金(批准号:2007A05);陕西省教育厅科学研究计划(批准号:09JK807);西北工业大学研究生创业种子基金(批准号:Z200969)资助的课题~~

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.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.

关 键 词：碳纳米管 B掺杂 水吸附 电子场致发射 

分 类 号：TB383.1[一般工业技术—材料科学与工程]