氢分子吸附碳纳米管场发射性质的密度泛函理论研究

摘要

使用第一原理密度泛函理论方法,对吸附氢分子的开口(5,5)单壁碳纳米管在有电场和无电场情况下的性质进行研究.研究结果表明在有电场发射条件下,吸附氢分子后的结构更加稳定.氢分子吸附后,费米能级处的局域态密度增加.%Using first-principles density-functional theroy investiigate(5,5) open single-walled carbon nanotubes with hydrogen adsorbed at one end with and without an applied electric filed.It is found structre of carbon nanotubes with hydrogen molecules is stable under diled-emission conditions.The local density of states at the fermi level increases with the adsorption of hydrogen molcuules.