密度泛函理论计算内掺富勒烯M@C_(60)H_(60)(M=Li、Na)的几何结构和电子性质
밀도범함이론계산내참부륵희M@C_(60)H_(60)(M=Li、Na)적궤하결구화전자성질
Density functional calculations on the geometric and electronic properties of M@C_(60)H_(60)(M=Li,Na)
  • 万方数据
    原子与分子物理学报 원자여분자물이학보
    CHINESE JOURNAL OF ATOMIC AND MOLECULAR PHYSICS
    2009年 6期 1062-1066 ,共5页

    柏于杰%孙厚谦%成海英%罗改霞%王保林%邓开明

    백우걸%손후겸%성해영%라개하%왕보림%산개명

    M@C_(60)H_(60)%密度泛函%几何结构%电子性质 M@C_(60)H_(60)%密度汎函%幾何結構%電子性質
    M@C_(60)H_(60)%밀도범함%궤하결구%전자성질
    M@C_(60)H_(60)%density functional theory%geometric structure%electronic properties
    采用密度泛函理论中的广义梯度近似(generalized gradient approximation,简称GGA),对M@C_(60)H_(60) (M=Li、Na)几何结构和电子性质进行计算研究.发现M原子的平衡位置处在偏心位置处,并且稳定的存在于一个围绕中心的球体内;掺杂能计算表明:M@C_(60)H_(60)需要在一定的实验条件下才能被合成出来;电子性质分析表明:M原子掺入到C_(60)H_(60)中,对费米能级附近有一定贡献,并产生了1 μB的净磁矩.
    채용밀도범함이론중적엄의제도근사(generalized gradient approximation,간칭GGA),대M@C_(60)H_(60) (M=Li、Na)궤하결구화전자성질진행계산연구.발현M원자적평형위치처재편심위치처,병차은정적존재우일개위요중심적구체내;참잡능계산표명:M@C_(60)H_(60)수요재일정적실험조건하재능피합성출래;전자성질분석표명:M원자참입도C_(60)H_(60)중,대비미능급부근유일정공헌,병산생료1 μB적정자구.
    Geometric and electronic properties of the endohedral fullerene M@C_(60)H_(60) (M=Li、Na)have been studied by using generalized gradient approximation (GGA) of density functional theory. It is found that the equilibrium positions of M atom are apart from the center of the fullerene cage and are most stable in a sphere which surrounds that center. The doping energy of all kinds of M@C_(60)H_(60) indicates that the encapsulation would proceed under certain experimental conditions. The electronic properties analysis of M@C_(60)H_(60) show that the formation of M atom affects the energy levels around the Fermi level, and produces 1μB magnetic moment.
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