Strain-induced phase transition of a C58 solid

Abstract

Four kinds of C₅₈-based carbon solids and some of their physical properties are predicted by the first principles calculations. These carbon solids display different electronic structures, due to their different space symmetries and connecting patterns. Among these solids, the most stable one with the P3m1 space group displays semiconducting properties, with a direct band gap of about 0.12 eV, being consistent with solid C₅₈ films achieved in the experiment. Interestingly, this carbon solid exhibits a semiconducting-metallic phase transition under the applied isotropic strain. The mechanism underlying such a phase transition is addressed.