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http://ipicyt.repositorioinstitucional.mx/jspui/handle/1010/2033| Growth of Ni nanoclusters on irradiated graphene: A molecular dynamics study | |
| Felipe J Valencia ESTHER ELENA HERNANDEZ VAZQUEZ Eduardo M Bringa JOSE LUIS MORAN LOPEZ José Rogan Castillo Rafael I. Gonzalez Francisco Munoz | |
| Acceso Abierto | |
| Atribución-NoComercial-SinDerivadas | |
| https://doi.org/10.1039/C7CP08642C | |
| Reactive force-field Total-energy calculations Metal-clusters Adatom adsorption Surface Reaxff Diffusion Atoms Simulations interfaces | |
| "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." | |
| Royal Society of Chemistry | |
| 2018 | |
| Artículo | |
| Phys. Chem. Chem. Phys., 2018,20, 16347-16353 | |
| QUÍMICA | |
| Versión aceptada | |
| acceptedVersion - Versión aceptada | |
| Aparece en las colecciones: | Publicaciones Científicas Nanociencias y Materiales |
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| Fichero | Tamaño | Formato | |
|---|---|---|---|
| PhysChemChemPhys20(2018)16347.pdf | 1.59 MB | Adobe PDF | Visualizar/Abrir |