Molecular dynamics simulations of carbon-supported Ni clusters using the reax reactive force field

Carlos F. Sanz-Navarro, Per Olof Åstrand, De Chen, Magnus Rønning, Adri C.T. Van Duin, Jonathan E. Mueller, William A. Goddard

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

Molecular dynamics simulations have been performed using a Reax force field for C/H/Ni systems to study the structural changes of an Ni100 cluster adsorbed on a carbon platelet. Three different edges of a carbon platelet are considered. We find a complete restructuring of the initial structure of the Ni100 clusters adsorbed on the armchair and zigzag edges. Nonetheless, the mean Ni-Ni bond length hardly changes. Several preferential sites on each of the graphite edges are identified. Diffusion of the entire cluster is found both for adsorption on the basal plane and for binding to a hydrogen terminated graphite edge.

Original languageEnglish (US)
Pages (from-to)12663-12668
Number of pages6
JournalJournal of Physical Chemistry C
Volume112
Issue number33
DOIs
StatePublished - Aug 21 2008

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Fingerprint Dive into the research topics of 'Molecular dynamics simulations of carbon-supported Ni clusters using the reax reactive force field'. Together they form a unique fingerprint.

Cite this