▎ 摘　　要

In this paper, we consider the optimum coordinate of the penta-graphene. Penta-graphene is a new stable carbon allotrope which is stronger than graphene. Here, we compare the band gap of pentagraphene with various density functional theory (DFT) methods. We plot the band structure of pentagraphene which calculated with the generalized gradient approximation functional HTCH407, about Fermi energy. Then, one-shot GW (G(o)W(o)) correction for precise computations of band structure is applied. Quasi-direct band gap of penta-graphene is obtained around 4.1-4.3 eV by G(o)W(o) correction. Penta-graphene is an insulator and can be expected to have broad applications in future, especially in nanoelectronics and nanomechanics. (C) 2016 Elsevier Ltd. All rights reserved.