Qualitative DFT study of lateral interactions between nitrogen molecules adsorbed on a V_3C_2 MXene sheet

摘要

In this study, we calculated the lateral interactions of the nitrogen molecule on the V_3C_2 surface by the DFT. The calculations were performed using the local density approximation. To calculate the energies of the lateral interactions, we calculated the energy of the cells with different degrees of surface coverage. The results of the calculations showed that lateral interactions are repulsive on the investigated distance range, and their strength decreases monotonically with distance, unlike some other systems with strong binding energy on metals. At distances greater than 2a the mutual orientation of the molecules has little effect on the energy of lateral interactions. Thermodynamic characteristics of the adsorption monolayer has been studied with the SuSMoST code - phase diagram was plotted and adsorption isotherms were analyzed.