LC-DFT study of graphene, multilayer graphenes and graphite

Avramov, P.; Sakai, Seiji; Entani, Shiro; Matsumoto, Yoshihiro; Naramoto, Hiroshi*

Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well.