From carbon atom to graphene on cu(111): An ab-initio study

Résultats de recherche: Contribution à un journal/une revueArticle

724 Downloads (Pure)

Résumé

Graphene growth by chemical vapor deposition on copper is one of the most popular method to obtain large scale sample. If the commensurability of graphene with Cu(111) plays a determinant role, the most stable geometries for the 2D crystal do not correspond to the most stable adsorption sites of individual carbon atoms on the same surface. In this paper, we analyzed this contradiction based on density functional theory calculations. From the three stable sites for isolated carbon atoms on Cu(111), only two of them are involved when small clusters of carbon are adsorbed. However, because of the shift from strong C-Cu interaction for isolated (or unsaturated C atoms) to weak van der Waals C-Cu bonding, other stable geometries are found for adsorbed infinite graphene. We propose here two new stable graphene adsorption geometries and we present a detailed analysis of the various adsorption geometries.

langue originaleAnglais
Pages (de - à)1-5
Nombre de pages5
journalEuropean Physical Journal B
Volume88
Numéro de publication2
Les DOIs
étatPublié - 2015

Empreinte digitale

Graphite
Graphene
graphene
Carbon
Atoms
Geometry
carbon
geometry
Adsorption
adsorption
atoms
determinants
Density functional theory
Copper
Chemical vapor deposition
vapor deposition
density functional theory
copper
Crystals
shift

Citer ceci

@article{adbb7be8430d46c19e25c37cd2d9c18b,
title = "From carbon atom to graphene on cu(111): An ab-initio study",
abstract = "Graphene growth by chemical vapor deposition on copper is one of the most popular method to obtain large scale sample. If the commensurability of graphene with Cu(111) plays a determinant role, the most stable geometries for the 2D crystal do not correspond to the most stable adsorption sites of individual carbon atoms on the same surface. In this paper, we analyzed this contradiction based on density functional theory calculations. From the three stable sites for isolated carbon atoms on Cu(111), only two of them are involved when small clusters of carbon are adsorbed. However, because of the shift from strong C-Cu interaction for isolated (or unsaturated C atoms) to weak van der Waals C-Cu bonding, other stable geometries are found for adsorbed infinite graphene. We propose here two new stable graphene adsorption geometries and we present a detailed analysis of the various adsorption geometries.",
author = "Thomas Chanier and Luc Henrard",
year = "2015",
doi = "10.1140/epjb/e2014-50587-0",
language = "English",
volume = "88",
pages = "1--5",
journal = "European Physical Journal B",
issn = "1434-6028",
publisher = "Springer New York",
number = "2",

}

From carbon atom to graphene on cu(111): An ab-initio study. / Chanier, Thomas; Henrard, Luc.

Dans: European Physical Journal B, Vol 88, Numéro 2, 2015, p. 1-5.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - From carbon atom to graphene on cu(111): An ab-initio study

AU - Chanier, Thomas

AU - Henrard, Luc

PY - 2015

Y1 - 2015

N2 - Graphene growth by chemical vapor deposition on copper is one of the most popular method to obtain large scale sample. If the commensurability of graphene with Cu(111) plays a determinant role, the most stable geometries for the 2D crystal do not correspond to the most stable adsorption sites of individual carbon atoms on the same surface. In this paper, we analyzed this contradiction based on density functional theory calculations. From the three stable sites for isolated carbon atoms on Cu(111), only two of them are involved when small clusters of carbon are adsorbed. However, because of the shift from strong C-Cu interaction for isolated (or unsaturated C atoms) to weak van der Waals C-Cu bonding, other stable geometries are found for adsorbed infinite graphene. We propose here two new stable graphene adsorption geometries and we present a detailed analysis of the various adsorption geometries.

AB - Graphene growth by chemical vapor deposition on copper is one of the most popular method to obtain large scale sample. If the commensurability of graphene with Cu(111) plays a determinant role, the most stable geometries for the 2D crystal do not correspond to the most stable adsorption sites of individual carbon atoms on the same surface. In this paper, we analyzed this contradiction based on density functional theory calculations. From the three stable sites for isolated carbon atoms on Cu(111), only two of them are involved when small clusters of carbon are adsorbed. However, because of the shift from strong C-Cu interaction for isolated (or unsaturated C atoms) to weak van der Waals C-Cu bonding, other stable geometries are found for adsorbed infinite graphene. We propose here two new stable graphene adsorption geometries and we present a detailed analysis of the various adsorption geometries.

UR - http://www.scopus.com/inward/record.url?scp=84922215923&partnerID=8YFLogxK

U2 - 10.1140/epjb/e2014-50587-0

DO - 10.1140/epjb/e2014-50587-0

M3 - Article

VL - 88

SP - 1

EP - 5

JO - European Physical Journal B

JF - European Physical Journal B

SN - 1434-6028

IS - 2

ER -