【摘要】 采用密度泛函理论中的广义梯度近似（generalized gradient approximation,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.更多还原

【Abstract】 Geometric and electronic properties of the endohedral fullerene M@C₆₀H₆₀（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@C₆₀H₆₀ indicates that the encapsulation would proceed under certain experimental conditions.The electronic properties analysis of M@C₆₀H₆₀ show that the formation of M atom affects the energy levels around the Fermi level,and produces 1_μB magnetic moment.更多还原