水吸附硼氮纳米管电子结构的第一性原理研究  

First-principles Study on the Electron Structure of Boron-nitrogen Nanotube with H_2O Adsorption

作　　者：安博[1] 

机构地区：[1]渭南师范学院物理与电子工程系,渭南714000

出　　处：《科学技术与工程》2010年第32期8094-8097,共4页Science Technology and Engineering

基　　金：渭南师范学院科研项目(10YKS007)资助

摘　　要：采用第一性原理研究了无电场存在时各种极性分子吸附硼氮纳米管(BNNT)的电子结构性质。结果表明:随吸附水分子数目增加,BNNT的DOS向低能端移动;BNNT+CH4电子结构变化不明显。DOS、Mulliken电荷分布、HOMO/LUMO及其能隙分析一致表明:各种吸附体系中BNNT+3H2O的场发射性能最佳。The electron structure of BNNT adsorbed with polar molecule was investigated through the first-principles calculations. The results show that the structure of the systems investigated is stable. The margin of the density of states （DOS） shifting towards to low energy position increases with the number of water molecule. The electron structure of BNNT＋CH4 changes indistinctively. DOS,Mulliken charge population,HOMO/LUMO and their gap indicates that BNNT＋3H2O system is more propitious to the electron’s field emission than other systems.

关 键 词：硼氮纳米管 水吸附 密度泛函理论 电子结构 

分 类 号：TQ128.54[化学工程—无机化工]