Reactions of Laser-Ablated Scandium Atoms with Nitrogen:  Matrix Infrared Spectra and DFT Calculations for Scandium Nitrides and the Fixation of Nitrogen by Two Scandium Atoms

Laser-ablated Sc atoms react with nitrogen to form ScN, Sc(N 2 ) and (ScN) 2 and their N 2 -ligated counterparts. These identifications are based on nitrogen-15 isotopic shifts and agreement with DFT vibrational frequency calculations. It is noteworthy that annealed argon matrix samples containing 2% N 2 give almost the same absorptions as nitrogen matrix samples for the ligated complexes (NN) x ScN and (ScN) 2 (NN) x . The rhombic (ScN) 2 molecule is made by reaction of a second Sc atom with an intermediate ScN 2 species and, thus, provides a method of nitrogen fixation with naked metal atoms.