As in the case of modeling only lithium and N 2 , we sampled the energy landscape by investigating configurations at all symmetrically unique sites. For each site, N 2 was oriented along one of the Cartesian axes, except now with a PD placed above it. Similarly, PDs were also aligned along one of the three Cartesian axes, allowing for 9 N 2 -PD configurations per site. Adopting this approach enables systematic investigation of how lithium-N 2 interactions differ across PDs.