REACTIONS BETWEEN M-N (M = NB, MO AND N = 1, 2, 3, AND 4) AND N-2 - ADENSITY-FUNCTIONAL STUDY

Gradient-corrected density functional calculations were used to determ ine the most stable geometrical conformations and lowest electronic st ates of molybdenum and niobium atoms, dimers, trimers, and tetramers a nd their adducts with dinitrogen. The binding energies, geometries, an d vibrational frequencies of the most stable conformations and electro nic states are compared to experimental and theoretical results to the extent they are available. To interpret some of the peculiar features of related experimental data, we studied the ionization potential and electronic properties of MoN and NbN and the binding of more than one nitrogen molecule to metal trimers.