Chemical Physics Letters, Vol.455, No.4-6, 261-264, 2008
Adsorption states of dinitrogen on small tungsten nanoclusters
Adsorption states of dinitrogen (N-2) on small tungsten nanoclusters (W-n, n = 2-6) have been studied by density functional theory calculations. It has been found that among molecular adsorption states, a weakly bound state with an end-on type geometry is the most energetically favorable for all the nanoclusters. However, for a tetramer or larger nanoclusters, there is at least one meta-stable molecular state with a W-N-N-W bridge-type geometry and a highly activated N-N bond. By way of the bridge-type states, N-2 may dissociate, or react with other molecules. (c) 2008 Elsevier B.V. All rights reserved.