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

First-principles calculations using density functional theory and two methods in comparison, Quantum ESPRESSO Siesta, are done on large supercells which describe different placements of identical adsorbed alkali metal atoms (of either Na, or K species) the monolayer boron carbide BC3. The energy single-atom adsorption over center C6 ring, C4B2 hexagon a atom have been preliminarily estimated, effect applying Grimme D2 correction characteristics evaluated, comparison these results with available data discussed. interaction Na at close enough distances (less than 10 Angstrom) is negligible if occurs opposite sides BC3 layer, but creates steep repulsive potential less 8 Angstrom both same side monolayer. Relaxation patterns resulting from being trapped adjacent sites lattice explained. suggest that can be interestingly high.