The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes

S Dabaghmanesh and M Neek-Amal and B Partoens and EC Neyts, CHEMICAL PHYSICS LETTERS, 687, 188-193 (2017).

DOI: 10.1016/j.cplett.2017.09.005

Carbon supported metal oxide nanoparticles hold promise for various future applications in diverse areas including spintronics, catalysis and biomedicine. These applications, however, typically depend on the structure and morphology of the nanoparticles. In this contribution, we employ classical molecular dynamic simulations based on a recently developed force field to study the structural properties of Cr2O3 nanoclusters over graphene and carbon nanotubes. We observe that Cr2O3 nanoclusters tend to aggregate over both freestanding graphene and carbon nanotubes and form larger nanoclusters. These large nanoclusters are characterized by their worm-like shape with a lattice constant similar to that of bulk Cr2O3. We also investigate the structural deformation induced in graphene due to the presence of Cr2O3 nanoclusters. (C) 2017 Elsevier B.V. All rights reserved.

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