title: Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets.
abstract: Molecular dynamics simulations have been performed with two reactive force fields to investigate the structure of a Pt100 cluster adsorbed on the three distinct sides of a carbon platelet. A revised Reax force field for the carbon-platinum system is presented. In the simulations, carbon platelet edges both with and without hydrogen termination have been studied. It is found that the initial mismatch between the atomic structure of the platelet egde and the adsorbed face of the Pt100 cluster leads to a desorption of a few platinum atoms from the cluster and the subsequent restructuring of the cluster. Consequently, the average Pt-Pt bond length is enlarged in agreement with experimental results. This change in the bond length is supposed to play an important role in the enhancement of the catalytic activity, which is demonstrated by studying the changes in the bond order of the platinum atoms. We found an overall shift to lower values as well as a loss of the well-defined peak structure in the bond-order distribution.
authors.affiliation: Department of Chemistry, Norwegian University of Science and Technology (NTNU), 7491 Trondheim, Norway.
authors.forename: Carlos F
authors.initials: CF
authors.lastname: Sanz-Navarro
authors.forename: Per-Olof
authors.initials: PO
authors.lastname: Astrand
authors.forename: De
authors.initials: D
authors.lastname: Chen
authors.forename: Magnus
authors.initials: M
authors.lastname: Rønning
authors.forename: Adri C T
authors.initials: AC
authors.lastname: van Duin
authors.forename: Timo
authors.initials: T
authors.lastname: Jacob
authors.forename: William A
authors.initials: WA
authors.lastname: Goddard
mesh_terms: D000327:Adsorption; D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D010316:Particle Size; D010984:Platinum / Q000737:chemistry*; D011789:Quantum Theory; D013499:Surface Properties
chemical_list: D010984:Platinum; D002244:Carbon