Descripción: “...This study calculated reactivity parameters of extended graphene (black graphene with D2h symmetry) and boron nitride (h-BN) (white graphene with  C2v symmetry), both with dimensions of 1.0 nm2, using the density functional theory (DFT) combined with an HCTH/GGA/DNP methodology. ...”

Descripción: “...By using calculations based on the density functional theory in approaching local density, we demonstrate that the effective potential derivation framework can be extended to different compositions and is not restricted to materials with the same number of anions and cations. ...”