REACTIONS OF LASER-ABLATED SCANDIUM ATOMS WITH NITROGEN - MATRIX INFRARED-SPECTRA AND DFT CALCULATIONS FOR SCANDIUM NITRIDES AND THE FIXATION OF NITROGEN BY 2 SCANDIUM ATOMS

Laser-ablated Sc atoms react with nitrogen to form ScN, Sc(N-2) and (S cN)(2) and their N-2-ligated counterparts. These identifications are b ased on nitrogen-15 isotopic shifts and agreement with DFT vibrational frequency calculations. It is noteworthy that annealed argon matrix s amples 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 ato m with an intermediate ScN2 species and, thus, provides a method of ni trogen fixation with naked metal atoms.