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Most recently, Cu-hexahydroxybenzene MOF was for the time experimentallyrealized, through a kinetically controlled approach. Cu-HHB belongs to thefamily 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, weconducted extensive first-principles simulations to explore the thermalstability, mechanical properties and electronic characteristics of M3(C6X6)2(M=Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X= O, S, Se) monolayers. First-principlesresults confirm that all considered 2D porous lattices are thermally stable athigh temperatures over 1500 K. It was moreover found that these novel 2Dstructures can exhibit linear elasticity with considerable tensile strengths,revealing their suitability for practical applications in nanodevices.Dependingon the metal and chalcogen atoms in M3(C6X6)2 monolayers, they can yieldvarious electronic and magnetic properties, such as; magnetic semiconducting,perfect half metallic, magnetic and nonmagnetic metallic behaviours. This workhighlights the outstanding physics of M3(C6X6)2 2D porous lattices and willhopefully help to expand this conductive MOF family, as promising candidates todesign advanced energy storage/conversion, electronics and spintronics systems.

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