Theoretical Mapping of Interaction between Alkali Metal Atoms Adsorbed on Graphene‐Like BC₃ Monolayer

Abstract

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 BC3. The energy of single‐atom adsorption over the center of C6 ring, the center of C4B2 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 BC3 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 BC3 can be interestingly high.

Potential of nanostructured carbon materials for iodine detection in realistic environments revealed by first-principles calculations

“…Unit cells of all the structures considered were fully relaxed, yielding the lattice constants of 5.17 Å, 4.97 Å, 4.86 Å and (4.51 Å) × (3.25 Å) for BC 3 , C 3 N and BC 6 N-2 and 8- Pmmn borophene, respectively; these values are in good agreement with previously published results. 27,53,54 In order to reliably resolve the energy difference relevant to the present work, it was essential to use the “Accurate” calculation mode within VASP, setting further on the 10 −7 eV threshold for self-consistency criterion in solving the Kohn–Sham equations; the relaxation loop is stopped when the forces on all atoms get smaller than 0.02 eV Å −1 . Dispersion interactions in most cases have been taken into account following the Grimme-D2 scheme; 55 however, other correction schemes, e.g.…”