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Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets

Sanz-Navarro, Carlos F. and Åstrand, Per-Olof and Chen, De and Rønning, Magnus and van Duin, Adri C. T. and Jacob, Timo and Goddard, William A., III (2008) Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets. Journal of Physical Chemistry A, 112 (7). pp. 1392-1402. ISSN 1089-5639. doi:10.1021/jp074806y.

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Molecular dynamics simulations have been performed with two reactive force fields to investigate the structure of a Pt_(100) 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 Pt_(100) 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.

Item Type:Article
Related URLs:
URLURL TypeDescription Information
van Duin, Adri C. T.0000-0002-3478-4945
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2008 American Chemical Society. Received 20 June 2007. Published online 25 January 2008. Published in print 1 February 2008. C.F.S.N., P.-O.Å., D.C. and M.R. have received support from the Norwegian Research Council through a Nanomat program “FUNMAT:  Materials for Hydrogen Technology”, project number 158516/S10. C.F.S.N. and P.-O.Å. have received a grant of computer time from the Norwegian Research Council and NTNU. T.J. greatly acknowledges support by the “Fonds der Chemischen Industrie” (FCI) and the “Deutsche Forschungsgemeinschaft” (DFG).
Funding AgencyGrant Number
Research Council of Norway158516/S10
Fonds der Chemischen IndustrieUNSPECIFIED
Deutsche Forschungsgemeinschaft (DFG)UNSPECIFIED
Issue or Number:7
Record Number:CaltechAUTHORS:20170616-141043397
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Official Citation:Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets Carlos F. Sanz-Navarro, Per-Olof Åstrand, De Chen, Magnus Rønning, Adri C. T. van Duin, Timo Jacob, and William A. Goddard, III The Journal of Physical Chemistry A 2008 112 (7), 1392-1402 DOI: 10.1021/jp074806y
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:78294
Deposited By: Ruth Sustaita
Deposited On:16 Jun 2017 21:25
Last Modified:15 Nov 2021 17:38

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