密度泛函理论计算内掺富勒烯M@C60H60(M=Li、Na)的几何结构和电子性质

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.

Density functional calculations on the geometric and electronic properties of M@C_(60)H_(60)(M=Li,Na)

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.