【摘要】 采用密度泛函理论中的广义梯度近似对Ih-Er3N@C80的几何结构和电子性质进行理论研究.结构优化发现当Er3N的三个Er原子偏离Ih-C80中五边形和六边形公共边中点时形成的结构最稳定.Er—C和Er—N键是离子键.能级分析可知:掺入Er3N后,碳笼的稳定性提高.局部态密度图和自旋聚居数分析表明:Er3N的掺入使Ih-C80磁性变大,而Er3N仍然具有一定的磁性.垂直电离能和垂直亲和能分析表明:掺入Er3N后,碳笼的得失电子能力都有所降低.更多还原

【Abstract】 The generalized gradient approximation based on density functional theory was used to analyze the structural and electronic properties of the Ih-Er3N@C80, finding that the structure with the three Er atoms situated off the center of the common bond of the hexagon and pentagon in Ih-C80 is the most stable. The Er—C and Er—N bonds mainly have the ionic characters. It can be known from the energy levels that the stability of the cage increases much after doping the Er3N molecule. It can be discovered from the spin density and the partial density of states of the Ih-Er3N@C80 that after encaging the Er3N, the magnetic moment of the Ih-C80 increases, while that of the Er3N is not completely quenched. It can be explored from the vertical ionization potential and the vertical electron affinities that the abilities for both detaching and obtaining electrons of Ih-Er3N@C80 are decreased a little.更多还原