Theoretical Study of the Structural and Electronic Properties of Er3N@C80

The generalized gradient approximation based on density functional theory was used to analyze the structural and electronic properties of the I-h-Er3N@C-80, finding that the structure with the three Er atoms situated off the center of the common bond of the hexagon and pentagon in I-h-C-80 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 I-h-Er3N@C-80 that after encaging the Er3N, the magnetic moment of the I-h-C-80 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 I-h-Er3N@C-80 are decreased a little.