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First-principles study of Ni adatom migration on graphene with vacancies

A theoretical study based on first-principles calculations about the interaction and diffusion of Ni atoms on pristine graphene and graphene with a single vacancy is presented. In the first case, we explored the structural changes due to the adsorption of Ni on graphene and the effects on the electr...

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Autores principales: Hernández-Vázquez, E. E., Munoz, F., López-Moreno, S., Morán-López, J. L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9065389/
https://www.ncbi.nlm.nih.gov/pubmed/35516868
http://dx.doi.org/10.1039/c9ra00999j
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author Hernández-Vázquez, E. E.
Munoz, F.
López-Moreno, S.
Morán-López, J. L.
author_facet Hernández-Vázquez, E. E.
Munoz, F.
López-Moreno, S.
Morán-López, J. L.
author_sort Hernández-Vázquez, E. E.
collection PubMed
description A theoretical study based on first-principles calculations about the interaction and diffusion of Ni atoms on pristine graphene and graphene with a single vacancy is presented. In the first case, we explored the structural changes due to the adsorption of Ni on graphene and the effects on the electronic structure. In the case of graphene with a vacancy, we analyzed the impact of the adsorbed Ni atom on the distortion of the graphene structure and how it depends on the distance from the graphene defect. In the analysis, we observed the changes in the electron localization function and the charge density. By knowing the interaction map of Ni with graphene, and the structural changes of the network, we performed energy barrier calculations within the climbing image nudged elastic band methodology to study the nickel diffusion. Finally, we explored how the vacancy and structural distortions affect the minimum energy paths and the saddle points for nickel moving away, around, and towards the vacancy.
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spelling pubmed-90653892022-05-04 First-principles study of Ni adatom migration on graphene with vacancies Hernández-Vázquez, E. E. Munoz, F. López-Moreno, S. Morán-López, J. L. RSC Adv Chemistry A theoretical study based on first-principles calculations about the interaction and diffusion of Ni atoms on pristine graphene and graphene with a single vacancy is presented. In the first case, we explored the structural changes due to the adsorption of Ni on graphene and the effects on the electronic structure. In the case of graphene with a vacancy, we analyzed the impact of the adsorbed Ni atom on the distortion of the graphene structure and how it depends on the distance from the graphene defect. In the analysis, we observed the changes in the electron localization function and the charge density. By knowing the interaction map of Ni with graphene, and the structural changes of the network, we performed energy barrier calculations within the climbing image nudged elastic band methodology to study the nickel diffusion. Finally, we explored how the vacancy and structural distortions affect the minimum energy paths and the saddle points for nickel moving away, around, and towards the vacancy. The Royal Society of Chemistry 2019-06-14 /pmc/articles/PMC9065389/ /pubmed/35516868 http://dx.doi.org/10.1039/c9ra00999j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Hernández-Vázquez, E. E.
Munoz, F.
López-Moreno, S.
Morán-López, J. L.
First-principles study of Ni adatom migration on graphene with vacancies
title First-principles study of Ni adatom migration on graphene with vacancies
title_full First-principles study of Ni adatom migration on graphene with vacancies
title_fullStr First-principles study of Ni adatom migration on graphene with vacancies
title_full_unstemmed First-principles study of Ni adatom migration on graphene with vacancies
title_short First-principles study of Ni adatom migration on graphene with vacancies
title_sort first-principles study of ni adatom migration on graphene with vacancies
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9065389/
https://www.ncbi.nlm.nih.gov/pubmed/35516868
http://dx.doi.org/10.1039/c9ra00999j
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