Ab initio LC-DFT study of graphene, multilayer graphenes and graphite

Pavel V. Avramov, Seiji Sakai, Shiro Entani, Yoshihiro Matsumoto, Hiroshi Naramoto

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio 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.

Original languageEnglish
Pages (from-to)86-89
Number of pages4
JournalChemical Physics Letters
Volume508
Issue number1-3
DOIs
StatePublished - 18 May 2011

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