An investigation of the thermal stability and mechanical properties of carbon framework materials hybridized by graphene and double benzene rings through combining first-principles calculations and classical molecular dynamic simulations

Abstract

Carbon materials with a diverse hybridization of states have been studied for many decades due to their excellent customizable properties. In current work, a proposed carbon-based framework material named Double Benzene rings Graphene-based Frameworks (DBGFs) was studied. DBGFs was designed from the hybridization of 2D graphene (sp2) and 0D double benzene-ring molecules (sp2). Its thermal stability and mechanical properties were investigated using molecular dynamic simulation and first-principles calculation. The results showed that DBGFs had a relatively higher thermal stability up to 1557 K due to the interlayer cohesive strength of the double benzene rings. Furthermore, the concentration of double benzene rings directly affects the tensile and shear modulus of DBGFs, highlighting their significance as functional components. Additionally, an intermediate and metastable phase (named as “douben”) was observed under unidirectional compression of DBGFs-128 and other lower concentration of benzene rings, whereas the douben exhibits the slightly reduced thermal stability but improved mechanical properties in comparison to its original structure (DBGFs-128). In summary, these results of carbon materials show potential stratagem for designing high temperature and pressure resistant materials with hybridization of low dimensional materials in future.