Geometries, electronic and magnetic properties of dinitrogen adsorbed on lanthanide element LnN2 (Ln = La-Lu) systems: A density functional investigation

Geometries, highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps, and magnetic and electronic properties of LnN2 (Ln = La-Lu) systems are studied by using the density functional method with relativistic effect being taken into accounts. Interestingly, the optimized geometries exhibit that Rare earth Ln atom is favored of adsorptions of N2 with end-on or side-on form. According to the calculated magnetic moments of LnN2 (Ln = La-Lu), it is apparently shown that total magnetic moments mainly depend on the electrons filled in 4f orbitals which generates magnetic properties of LnN2 (Ln = La-Lu) clusters, GdN2 has the biggest magnetic moment. The calculated natural populations of LnN2 (Ln = La-Lu) systems show that the charges are transferred mainly from 6s2 to 5d orbitals. Most of 4f subshell in LnN2 is inert and hardly involves in chemical bonding, surprisingly, 4f orbitals of Pr atom involve in chemical bonding with N2 molecule.