Investigation of electronic properties of a new carbon allotrope H18 using density functional theory

In this paper, electronic properties of a new carbon allotrope, named H18, have been studied using first principle calculations based on density functional theory DFT, and generalized gradient approximation GGA. This structure has a dual sp2-sp3 hybridization and composed of eighteen atoms per unite cell. Electronic properties, including band structure, electronic density of states, and charge density in different crystal planes, have been calculated. The analysis of the band structure revealed that H18 carbon phase has a metallic feature. It was observed that the atoms do not have the uniform distribution of density of states, and the largest contribution of electron density near the Fermi level belongs to the Px orbital of the C3 atoms, and the C2 atoms have almost no effect on the density of the states around the Fermi level.