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Growth of Ni nanoclusters on irradiated graphene: A molecular dynamics study

dc.contributor.authorValencia, Felipe J.
dc.contributor.authorHernández Vázquez, Esther Elena
dc.contributor.authorBringa, Eduardo M.
dc.contributor.authorMorán López, José Luis
dc.contributor.authorRogan Castillo, José
dc.contributor.authorGonzález, Rafael I.
dc.contributor.authorMuñoz, Francisco J.
dc.date.accessioned2019-08-30T16:21:21Z
dc.date.available2019-08-30T16:21:21Z
dc.date.issued2018
dc.identifier.citationPhys. Chem. Chem. Phys., 2018,20, 16347-16353
dc.identifier.urihttp://hdl.handle.net/11627/5152
dc.description.abstract"We studied the soft landing of Ni atoms on a previously damaged graphene sheet by means of molecular dynamics simulations. We found a monotonic decrease of the cluster frequency as a function of its size, but few big clusters comprise an appreciable fraction of the total number of Ni atoms. The aggregation of Ni atoms is also modeled by means of a simple phenomenological model. The results are in clear contrast with the case of hard or energetic landing of metal atoms, where there is a tendency to form mono-disperse metal clusters. This behavior is attributed to the high diffusion of unattached Ni atoms, together with vacancies acting as capture centers. The findings of this work show that a simple study of the energetics of the system is not enough in the soft landing regime, where it is unavoidable to also consider the growth process of metal clusters."
dc.publisherRoyal Society of Chemistry
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectReactive force-field
dc.subjectTotal-energy calculations
dc.subjectMetal-clusters
dc.subjectAdatom adsorption
dc.subjectSurface
dc.subjectReaxff
dc.subjectDiffusion
dc.subjectAtoms
dc.subjectSimulations
dc.subjectinterfaces
dc.subject.classificationQUÍMICA
dc.titleGrowth of Ni nanoclusters on irradiated graphene: A molecular dynamics study
dc.typearticle
dc.identifier.doihttps://doi.org/10.1039/C7CP08642C
dc.rights.accessAcceso Abierto


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Attribution-NonCommercial-NoDerivatives 4.0 Internacional
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