  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 M3(C6X6)2(M=
Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X= O, S, Se) monolayers. First-principles
results confirm that all considered 2D porous lattices are thermally stable at
high temperatures over 1500 K. It was moreover found that these novel 2D
structures can exhibit linear elasticity with considerable tensile strengths,
revealing their suitability for practical applications in nanodevices.Depending
on the metal and chalcogen atoms in M3(C6X6)2 monolayers, they can yield
various electronic and magnetic properties, such as; magnetic semiconducting,
perfect half metallic, magnetic and nonmagnetic metallic behaviours. This work
highlights the outstanding physics of M3(C6X6)2 2D porous lattices and will
hopefully help to expand this conductive MOF family, as promising candidates to
design advanced energy storage/conversion, electronics and spintronics systems.

Mesoscale and Nanoscale Physics