Ab initio LC-DFT study of graphene, multilayer graphenes and graphite
作者： Pavel V. Avramov , Seiji Sakai , Shiro Entani , Yoshihiro Matsumoto , Hiroshi Naramoto
DOI: 10.1016/J.CPLETT.2011.04.016
关键词: Periodic boundary conditions 、 Computational chemistry 、 Ab initio 、 Molecular physics 、 Graphene 、 Materials science 、 Graphite
摘要: Abstract Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA PBE DFT approaches in periodic boundary conditions. Based on comparison theoretical results with experimental data the performance methods estimated. It found that long-range corrected HSE potential is most reliable approximation to reproduce atomic weakly bound multilayer well.
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