Theoretical realization of two-dimensional M3(C6X6)2 (M = Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X = O, S, Se) metal–organic frameworks

Most recently, Cu-hexahydroxybenzene MOF was for the time experimentally realized, through a kinetically controlled approach. Cu-HHB belongs to the family of conductive MOFs with a chemical formula of M3(C6X6)2(X=NH, O, S). Motivated by the recent experimental advance in the fabrication of Cu-HHB, we conducted extensive first-principles simulations to explore the thermal stability, mechanical properties and electronic characteristics of...