First-principles calculations on mechanical and electronic properties of C72 nanocage under high pressure

Abstract

We report the mechanical and electronic attributes of C72 nanocage under uniaxial pressure, within the range from 0 to 60 GPa. We explored the mechanical properties based on the first-principles calculations, such as hardness, bulk modulus, shear modulus, and Young's modulus. The results infer the adaptability and responsiveness of C72 towards mechanical stimuli and confirm its structural robustness. The structural stability of C72 is confirmed with formation energy whose value is observed to be –0.849 eV/atom at 0 GPa. Also, we examined the ductility and brittle properties using Poisson's ratio, Cauchy pressure, and Pugh's criterion under high pressure. Besides, we also explored the electronic properties of C72 with regard to its band structure and energy band gap under various pressures. The energy band gap of C72 is found to be 0.358 eV, which exhibits a semiconductor nature. The outcome gives insights on the electronic and mechanical properties of C72 nanocage under high pressure, which can be fine-tuned for potential applications in hydrogen storage and electronic device technologies.