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First‐principles calculations using density functional theory and two methods in comparison, Quantum ESPRESSO and Siesta, are done on large supercells which describe different placements of two identical adsorbed alkali metal atoms (of either Na or K species) on the monolayer of boron carbide BC 3 . The energy of single‐atom adsorption over the center of C 6  ring, the center of C 4 B 2  hexagon, and over a boron atom are preliminarily estimated, the effect of applying the Grimme D2 correction on the adsorption characteristics is evaluated, and the comparison of these results with available data is discussed. The interaction of two identical Na or K atoms adsorbed at close enough distances (less than ≃10 Å) is negligible if the adsorption occurs at the opposite sides of the BC 3  layer, but creates a steep repulsive potential at distances less than ≃8 Å if both atoms are adsorbed on the same side of the monolayer. Relaxation patterns resulting from the two K atoms being trapped at adjacent adsorption sites in the lattice are explained. The results suggest that the density of adsorbed K atoms on BC 3  can be interestingly high.

Theoretical Mapping of Interaction between Alkali Metal Atoms Adsorbed on Graphene‐Like BC 3 Monolayer