The EELEC term is related to the Coulombic electrostatic interactions between dopants and phosphorene due to its permanent moments of partial charges, showing an R -6 dependence (where R is the distance between fragments) . The electrostatic interactions are attractive in all the cases, this is only negative EELEC values are obtained (Table ). In the case of substitutionallydoped TMSPhos nanosheets, the EELEC energy is strongly determined by the displacement of the dopant atom around the hollow site of the phosphorene lattice (Fig. ); the latter changes all the bond distances and perturbs its coordination environment. This dependence is due to that the electrostatic interactions are inversely proportional to the atom-atom bond distances r12