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Al掺杂BN纳米管与气体分子的吸附作用

发表时间:2010-02-15  浏览量:1545  下载量:530
全部作者: 刘向东,李峰,赵明文,夏曰源
作者单位: 山东大学物理学院;山东大学晶体材料国家重点实验室;泰山学院物理与电子工程学院
摘 要: 采用密度泛函理论研究Al吸附在单壁BN纳米管上产生的缺陷结构的稳定构型、电子结构以及含有该缺陷的BN纳米管与气体分子的相互作用。研究发现:Al吸附可以增强BN纳米管的反应活性,CO分子既可以物理吸附,也可以化学吸附在BN纳米管管壁上;吸附CO分子的BN纳米管的电子结构和导电性发生明显变化,表明BN纳米管对CO气体具有敏感性。同时发现:H2与BN纳米管的作用较弱,BN纳米管的电子结构改变也不明显,这显示BN纳米管的气敏特性具有明显的选择性,对H2敏感性较低。
关 键 词: 凝聚态物理;BN纳米管;密度泛函理论;金属掺杂;气体吸附
Title: Theoretical study of gas adsorption on Al�doped BN nanotubes
Author: LIU Xiangdong, LI Feng, ZHAO Mingwen, XIA Yueyuan
Organization: School of Physics, Shandong University;State Key Laboratory of Crystal Materials, Shandong University;School of Physics and Electronic Engineering, Taishan University
Abstract: Using density functional theory, explores the stable configurations and electronic structures of Al�doped single�walled BN nanotubes (BNNTs) and their interactions with gas molecules, such as H2 and CO. It is found that the Al�doped BNNTs are more active than the pristine ones, giving rise to either chemical or physical adsorption of CO. More interestingly, the electronic properties of Al�doped BNNTs can be greatly modified by the CO adsorption. By contrast, the interaction between Al�doped BNNTs and H2 molecule is very weak and the electronic structure modification is unremarkable. Base on these results, Al�doped BNNTs is proposed as gas sensitive materials with high selectivity and performance to detect CO gas.
Key words: condensed matter physics; BN nanotubes; density functional theory; metal doped; gas adsorption
发表期数: 2010年2月第3期
引用格式: 刘向东,李峰,赵明文,等. Al掺杂BN纳米管与气体分子的吸附作用[J]. 中国科技论文在线精品论文,2010,3(3):250-255.
 
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