FORMATION OF A NOVEL DIAMOND-LIKE BILAYER BASED ON 5-7 GRAPHENE

First-principle calculations of the structure and properties of orthorhombic L5-7 graphene and a novel diamond-like bilayer formed on its basis are performed. The calculations using the density functional theory method showed that L5-7 graphene of Stone-Wales defects should exist stably under normal...

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Autores principales:	V.A. Greshnyakov, E.A. Belenkov
Formato:	article
Lenguaje:	RU
Publicado:	Tver State University 2021
Materias:	graphene topological defects diamond-like layer ab initio calculations crystal structure Physical and theoretical chemistry QD450-801
Acceso en línea:	https://doaj.org/article/303b791ac5e44c9b907d089f9252385e
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spelling	oai:doaj.org-article:303b791ac5e44c9b907d089f9252385e2021-12-03T08:58:54ZFORMATION OF A NOVEL DIAMOND-LIKE BILAYER BASED ON 5-7 GRAPHENE10.26456/pcascnn/2021.13.0762226-44422658-4360https://doaj.org/article/303b791ac5e44c9b907d089f9252385e2021-12-01T00:00:00Zhttps://physchemaspects.ru/2021/doi-10-26456-pcascnn-2021-13-076/?lang=enhttps://doaj.org/toc/2226-4442https://doaj.org/toc/2658-4360First-principle calculations of the structure and properties of orthorhombic L5-7 graphene and a novel diamond-like bilayer formed on its basis are performed. The calculations using the density functional theory method showed that L5-7 graphene of Stone-Wales defects should exist stably under normal conditions, and its structure should be corrugated in a wave-like manner. Under strong uniaxial compression of bilayer L5-7 graphene, the formation of the novel diamond-like DL5-7 bilayer can occur. The pressure of the « L5-7→DL5-7 » phase transition is 10,1 GPa, when the interlayer distance in bilayer graphene decreases to 1,61 Å. This bilayer has an orthorhombic crystal lattice (pbam) with the parameters a=10,145 Å and b=5,270 Å. The unit cell of the DL5-7 pbam bilayer contains 32 carbon atoms. The bond lengths vary in the range from 1,5590 to 1,6226 Å, while the angles between these bonds range from 89,62 to 140,8°. The structure of the diamond-like bilayer should be stable up to 270 K. The calculated values of the surface density and the difference total energy of this bilayer relative to the diamond total energy are 1,19·10^(-5) g/cm2 and 1,31 eV/atom, respectively. The DL5-7 pbam bilayer should be a semiconductor with a straight bandgap of 1,63 eV.V.A. GreshnyakovE.A. BelenkovTver State Universityarticlegraphenetopological defectsdiamond-like layerab initio calculationscrystal structurePhysical and theoretical chemistryQD450-801RUФизико-химические аспекты изучения кластеров, наноструктур и наноматериалов, Iss 13, Pp 76-84 (2021)
institution	DOAJ
collection	DOAJ
language	RU
topic	graphene topological defects diamond-like layer ab initio calculations crystal structure Physical and theoretical chemistry QD450-801
spellingShingle	graphene topological defects diamond-like layer ab initio calculations crystal structure Physical and theoretical chemistry QD450-801 V.A. Greshnyakov E.A. Belenkov FORMATION OF A NOVEL DIAMOND-LIKE BILAYER BASED ON 5-7 GRAPHENE
description	First-principle calculations of the structure and properties of orthorhombic L5-7 graphene and a novel diamond-like bilayer formed on its basis are performed. The calculations using the density functional theory method showed that L5-7 graphene of Stone-Wales defects should exist stably under normal conditions, and its structure should be corrugated in a wave-like manner. Under strong uniaxial compression of bilayer L5-7 graphene, the formation of the novel diamond-like DL5-7 bilayer can occur. The pressure of the « L5-7→DL5-7 » phase transition is 10,1 GPa, when the interlayer distance in bilayer graphene decreases to 1,61 Å. This bilayer has an orthorhombic crystal lattice (pbam) with the parameters a=10,145 Å and b=5,270 Å. The unit cell of the DL5-7 pbam bilayer contains 32 carbon atoms. The bond lengths vary in the range from 1,5590 to 1,6226 Å, while the angles between these bonds range from 89,62 to 140,8°. The structure of the diamond-like bilayer should be stable up to 270 K. The calculated values of the surface density and the difference total energy of this bilayer relative to the diamond total energy are 1,19·10^(-5) g/cm2 and 1,31 eV/atom, respectively. The DL5-7 pbam bilayer should be a semiconductor with a straight bandgap of 1,63 eV.
format	article
author	V.A. Greshnyakov E.A. Belenkov
author_facet	V.A. Greshnyakov E.A. Belenkov
author_sort	V.A. Greshnyakov
title	FORMATION OF A NOVEL DIAMOND-LIKE BILAYER BASED ON 5-7 GRAPHENE
title_short	FORMATION OF A NOVEL DIAMOND-LIKE BILAYER BASED ON 5-7 GRAPHENE
title_full	FORMATION OF A NOVEL DIAMOND-LIKE BILAYER BASED ON 5-7 GRAPHENE
title_fullStr	FORMATION OF A NOVEL DIAMOND-LIKE BILAYER BASED ON 5-7 GRAPHENE
title_full_unstemmed	FORMATION OF A NOVEL DIAMOND-LIKE BILAYER BASED ON 5-7 GRAPHENE
title_sort	formation of a novel diamond-like bilayer based on 5-7 graphene
publisher	Tver State University
publishDate	2021
url	https://doaj.org/article/303b791ac5e44c9b907d089f9252385e
work_keys_str_mv	AT vagreshnyakov formationofanoveldiamondlikebilayerbasedon57graphene AT eabelenkov formationofanoveldiamondlikebilayerbasedon57graphene
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FORMATION OF A NOVEL DIAMOND-LIKE BILAYER BASED ON 5-7 GRAPHENE

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