In the presence of the PD, the first four described states (embedded, adsorbed, standing, and buried) denote four ways N 2 interacts with the lithium slab. In the absence of the PD however, only the adsorbed and standing states were observed, implying that the presence of the PD results in new N 2 -lithium configurations. The distribution of states in the presence of the PD shows that the newly emergent embedded state was by far the most prevalent (Fig. ). The adsorbed and standing states follow in order of prevalence with the buried state, which was one of the emergent states, rounding them off. The appearance of the embedded and buried states only in the presence of the PD suggests that it is not just a spectator and may have an additional role in inducing unique N 2 -lithium interactions.