Tower carbon: a new large-cell carbon allotrope

Abstract

Abstract The structural development of novel carbon materials has always been a hot spot in theoretical and experimental research, due to carbon possess a wide range of applications in the fields of industry and electronic technology. In this work, an sp 2 + sp 3 hybrid carbon allotrope, named tower carbon, is proposed and studied based on density functional theory, including its structure, stability, electronic and mechanical properties. The crystal structure of tower carbon is like a Chinese classical architectural tower, so it is named tower carbon, which belongs to the cubic crystal system, and it is stable in thermodynamics, dynamics, and mechanics. The electronic band structure of tower carbon is calculated by Heyd–Scuseria–Ernzerhof hybrid functional. The results show that tower carbon is metallic material. In addition, the anisotropy factor of tower carbon and the directional dependence of Young’s modulus, shear modulus, and Poisson’s ratio are estimated. Compared with cF320, the tower carbon has less anisotropy.