S. Krukowski et al., INTERACTION OF N-2 MOLECULE WITH LIQUID GA SURFACE-QUANTUM MECHANICALCALCULATIONS (DFT), Journal of crystal growth, 190, 1998, pp. 159-162
N-2 adsorption on liquid Ga surface has been analyzed using quantum me
chanical calculations in density functional theory (DFT) formulation.
It has been shown that N-2 molecule undergoes the dissociation during
the adsorption. The energy barrier is not higher than 5.1 eV which is
considerably smaller than N-2 dissociation energy equal to 9.76 eV. Th
ese results indicate the single N atom configuration of nitrogen solut
ion in liquid Ga. (C) 1998 Elsevier Science B.V. All rights reserved.