Can the Fullerene C₈₀ Encage the Tetrahedral T_d-N₄? A Density Functional Study

The generalized gradient approximation based on density functional theory is used to study the structural, electronic and magnetic properties of the endohedral complex of C₈₀ with tetrahedral T_d-N₄. The most unstable I_h-C₈₀ can most effectively stabilize the N₄ molecule, similar to the case of I_h-N₄@C₆₀ Structural Chemistry 16(2005)567. It is worth noting that the cage becomes nonmagnetic due to the encaging of N₄.