Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study

As a newly synthesized two-dimensional carbon material, the stability study of monolayer fullerene networks or quasi-hexagonal phase fullerenes (qhp-C60) is timely desirable. We have investigated stabilities qhp-C60, including thermal, structural, mechanical, and thermodynamic stabilities, as well bonding characteristics, ductility, mechanical properties, via first-principles calculations. The results show that qhp-C60 energetically, mechanically, thermodynamically stable. at 300 K 600 verified. characteristics are analyzed from bond length, it has sp2 sp3 hybridization. Pugh ratio (B/G) Poisson’s (v) indicate similar ductility with graphite graphene. also found lowest hardness anisotropy material. In addition, electronic electron localization function (ELF), crystal orbital Hamiltonian population (COHP), density states (DOS) different temperatures, to verify thermal Our might be helpful in material design qhp-C60-related applications.