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

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

doi:10.1016/j.cplett.2011.04.016

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

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

Japan Atomic Energy Agency

Research output: Contribution to journal › Article › peer-review

27 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 language	English
Pages (from-to)	86-89
Number of pages	4
Journal	Chemical Physics Letters
Volume	508
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2011.04.016
State	Published - 18 May 2011

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10.1016/j.cplett.2011.04.016

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

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.",

author = "Avramov, \{Pavel V.\} and Seiji Sakai and Shiro Entani and Yoshihiro Matsumoto and Hiroshi Naramoto",

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journal = "Chemical Physics Letters",

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T1 - Ab initio LC-DFT study of graphene, multilayer graphenes and graphite

AU - Avramov, Pavel V.

AU - Sakai, Seiji

AU - Entani, Shiro

AU - Matsumoto, Yoshihiro

AU - Naramoto, Hiroshi

PY - 2011/5/18

Y1 - 2011/5/18

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/79955710878

U2 - 10.1016/j.cplett.2011.04.016

DO - 10.1016/j.cplett.2011.04.016

M3 - Article

AN - SCOPUS:79955710878

SN - 0009-2614

VL - 508

SP - 86

EP - 89

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

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

Abstract

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