内掺氮富勒烯N_2@C_(60)的几何结构和电子性质的密度泛函计算研究

Density functional calculation on the geometric structure and electronic properties of the endohedral fullerene N_2@C_(60)

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 N_2@C_（60）. It is found that the two nitrogen atoms, in the form of N_2 molecule, is located at the center of C_（60）. The bonding analysis, energy levels, density of states, and charge analysis show that the effect brought by the N_2 molecule on the electronic property of C_（60） is rather small.