氢分子吸附碳纳米管场发射性质的密度泛函理论研究
경분자흡부탄납미관장발사성질적밀도범함이론연구
Density Functional Theory Study of Influence of Hydrogen Absorption on the Field Emission Properties of Carbon Nanotubes
  • 万方数据
    科学技术与工程 과학기술여공정
    SCIENCE TECHNOLOGY AND ENGINEERING
    2011年 25期 6006-6009 ,共4页

    孙凯%樊志琴%刘秀英

    손개%번지금%류수영

    碳纳米管%场发射%密度泛函理论%氢吸附 碳納米管%場髮射%密度汎函理論%氫吸附
    탄납미관%장발사%밀도범함이론%경흡부
    carbon nanotubes%field emission%density functional theory%hydroen absorption
    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.
    사용제일원리밀도범함이론방법,대흡부경분자적개구(5,5)단벽탄납미관재유전장화무전장정황하적성질진행연구.연구결과표명재유전장발사조건하,흡부경분자후적결구경가은정.경분자흡부후,비미능급처적국역태밀도증가.
    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.
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