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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Bibliographic Details
Published in:RSC advances 2019-06, Vol.9 (33), p.18823-18834
Main Authors: Hernández-Vázquez, E. E, Munoz, F, López-Moreno, S, Morán-López, J. L
Format: Article
Language:English
Subjects:
Adatoms
Charge density
Chemistry
Diffusion
Electronic structure
First principles
Graphene
Impact analysis
Mathematical analysis
Migration
Nickel
Saddle points
Vacancies
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Summary: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. Adsorption and diffusion of Ni atom over graphene with a vacancy were studied using first-principles calculations.
ISSN:2046-2069
2046-2069
DOI:10.1039/c9ra00999j