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

FJ Valencia and EE Hernandez-Vazquez and EM Bringa and JL Moran-Lopez and J Rogan and RI Gonzalez and F Munoz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16347-16353 (2018).

DOI: 10.1039/c7cp08642c

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.

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