Comparative analysis of the thermosize effects of transition-metal clusters that are free or deposited onto graphene. Molecular dynamics simulation

Molecular dynamics is used to simulate a computer analog of the condensation and thermally activated relaxation of transition-metal (Ni, Pd, Cu) nanoclusters 561–2869 atoms in size followed by the fixation of their regular surfaces onto a graphene substrate during superposition. Specific two-dimensi...

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Bibliographic Details
Published in:Russian metallurgy Metally 2014-02, Vol.2014 (2), p.112-125
Main Authors: Polukhin, V. A., Gafner, Yu. Ya, Chepkasov, I. V., Kurbanova, E. D.
Format: Article
Language:English
Subjects:
Activated
Chemistry and Materials Science
Clusters
Computer simulation
Graphene
Materials Science
Metallic Materials
Metallurgy
Molecular dynamics
Nanostructure
Palladium
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Summary:Molecular dynamics is used to simulate a computer analog of the condensation and thermally activated relaxation of transition-metal (Ni, Pd, Cu) nanoclusters 561–2869 atoms in size followed by the fixation of their regular surfaces onto a graphene substrate during superposition. Specific two-dimensional configurations (ring clusters) are revealed in the transition metal/graphene contact zone as a result of thermally activated recoordination.
ISSN:0036-0295
1555-6255
1531-8648
DOI:10.1134/S0036029514020128