Interaction of N2 molecule with liquid Ga surface – quantum mechanical calculations (DFT)

N 2 adsorption on liquid Ga surface has been analyzed using quantum mechanical 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. These results indicate the single N atom configuration of nitrogen solution in liquid Ga.