中文摘要：

采用密度泛函理论中的广义梯度近似（generalized gradientapproximation，简称GGA），对M@C60H60（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@C60H60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C60H60中，对费米能级附近有一定贡献，并产生了1μB的净磁矩．

英文摘要：

Geometric and electronic properties of the endohedral fullerene M@C60 H60 （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@C60 H60 indicates that the encapsulation would proceed under certain experimental conditions. The electronic properties analysis of M@C60 H60 show that the formation of M atom affects the energy levels around the Fermi level, and produces 1μB magnetic moment.