搜索

x
中国物理学会期刊

内掺氮富勒烯N2@C60的几何结构和电子性质的密度泛函计算研究

CSTR: 32037.14.aps.59.1707

Density functional calculation on the geometric structure and electronic properties of the endohedral fullerene N2@C60

CSTR: 32037.14.aps.59.1707
PDF
导出引用
  • 采用密度泛函理论中的广义梯度近似对内掺氮富勒烯N2@C60的几何结构和电子性质进行计算研究.发现在N2@C60中,氮倾向以分子形式存在于C60中心处.键长分析、能级图、态密度图和电荷分析表明内掺氮分子对C60几何结构和电子结构带来的影响甚微.

     

    Generalized gradient approximation of density functional theory is used to study the geometric and electronic properties of the endohedral fullerene N2@C60. It is found that the two nitrogen atoms, in the form of N2 molecule, is located at the center of C60. The bonding analysis, energy levels, density of states, and charge analysis show that the effect brought by the N2 molecule on the electronic property of C60 is rather small.

     

    目录

    /

    返回文章
    返回