Adsorption and dissolution of nitrogen in lithium-QM DFT investigation

From the surface state, the N2 molecule can penetrate into the lithium interior. The barrier for this transition is about 0.2 eV. It was also found that the energy of the molecular nitrogen dissolved in the Li is about 1.3 eV below the far distance level. The interatomic N-N distance on the N2 molecule located in the Li interior is only slightly increased to 1.25 Å, which is 0.15 Å larger than the standard 1.1 Å distance for the free N2 molecule. This confirms that the adsorption and dissolution of nitrogen in Li does not lead to the decomposition of the molecular N2 structure.