This work first studies the interactions of both nitrogen atoms (denoted as N) and N 2 molecules on the three lowest Miller index facets of lithium (100, 110, 111). For both N and N 2 , all relevant symmetry sites were considered for adsorption to find the lowest energy site. For N 2 , initial configurations with the molecule oriented along each Cartesian axis were investigated to enable a more extensive exploration of the potential energy landscape.