Sanz-Navarro, Carlos F. and Åstrand, Per-Olof and Chen, De and Rønning, Magnus and van Duin, Adri C. T. and Mueller, Jonathan E. and Goddard, William A., III (2008) Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field. Journal of Physical Chemistry C, 112 (33). pp. 12663-12668. ISSN 1932-7447. doi:10.1021/jp711825a. https://resolver.caltech.edu/CaltechAUTHORS:20161014-160235525
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Abstract
Molecular dynamics simulations have been performed using a Reax force field for C/H/Ni systems to study the structural changes of an Ni_(100) 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 Ni_(100) 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.
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| Additional Information: | © 2008 American Chemical Society. Received: December 17, 2007; Revised Manuscript Received: April 17, 2008. Publication Date (Web): July 30, 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 No. 158516/S10. C.F.S.-N. and P.-O.Å. have received a grant of computer time from the Norwegian Council and NTNU. | |||||||||
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| Issue or Number: | 33 | |||||||||
| DOI: | 10.1021/jp711825a | |||||||||
| Record Number: | CaltechAUTHORS:20161014-160235525 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20161014-160235525 | |||||||||
| Official Citation: | 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, and William A. Goddard III The Journal of Physical Chemistry C 2008 112 (33), 12663-12668 DOI: 10.1021/jp711825a | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 71120 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | George Porter | |||||||||
| Deposited On: | 17 Oct 2016 19:21 | |||||||||
| Last Modified: | 11 Nov 2021 04:39 |
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