Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2011

Идентификатор DOI: 10.1016/j.cplett.2011.04.016

Ключевые слова: Ab initio, Atomic structure, DFT study, Experimental data, Periodic boundary conditions, Theoretical result, Graphite, Multilayers, Graphene

Аннотация: 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. (C) 2011 Elsevier B. V. All rights reserved.

Журнал: CHEMICAL PHYSICS LETTERS

Выпуск журнала: Vol. 508, Is. 1-3

Номера страниц: 86-89

ISSN журнала: 00092614

Место издания: AMSTERDAM

Издатель: ELSEVIER SCIENCE BV

• Avramov P.V. (Siberian Federal University)
• Sakai S. (Advanced Science Research Center,Japan Atomic Energy Agency)
• Entani S. (Advanced Science Research Center,Japan Atomic Energy Agency)
• Matsumoto Y. (Advanced Science Research Center,Japan Atomic Energy Agency)
• Naramoto H. (Advanced Science Research Center,Japan Atomic Energy Agency)

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• Scopus
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