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Wang LL, Khare SV, Chirita V, et al. Origin of bulklike structure and bond length disorder of Pt37 and Pt6Ru31 clusters on carbon: comparison of theory and experiment. J Am Chem Soc. 2006;128(1):131-42doi: 10.1021/ja053896m.
Wang, L. L., Khare, S. V., Chirita, V., Johnson, D. D., Rockett, A. A., Frenkel, A. I., Mack, N. H., & Nuzzo, R. G. (2006). Origin of bulklike structure and bond length disorder of Pt37 and Pt6Ru31 clusters on carbon: comparison of theory and experiment. Journal of the American Chemical Society, 128(1), 131-42. https://doi.org/10.1021/ja053896m
Wang, Lin-Lin, et al. "Origin of bulklike structure and bond length disorder of Pt37 and Pt6Ru31 clusters on carbon: comparison of theory and experiment." Journal of the American Chemical Society vol. 128,1 (2006): 131-42. doi: https://doi.org/10.1021/ja053896m
Wang LL, Khare SV, Chirita V, Johnson DD, Rockett AA, Frenkel AI, Mack NH, Nuzzo RG. Origin of bulklike structure and bond length disorder of Pt37 and Pt6Ru31 clusters on carbon: comparison of theory and experiment. J Am Chem Soc. 2006 Jan 11;128(1):131-42. doi: 10.1021/ja053896m. PMID: 16390140.
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J Am Chem Soc. 2006 Jan 11;128(1):131-42. doi: 10.1021/ja053896m.

Origin of bulklike structure and bond length disorder of Pt37 and Pt6Ru31 clusters on carbon: comparison of theory and experiment.

Journal of the American Chemical Society

Lin-Lin Wang, Sanjay V Khare, Valeriu Chirita, D D Johnson, Angus A Rockett, Anatoly I Frenkel, Nathan H Mack, Ralph G Nuzzo

Affiliations

  1. Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, 1304 West Green Street, Urbana, IL 61801, USA.

PMID: 16390140 DOI: 10.1021/ja053896m

Abstract

We describe a theoretical analysis of the structures of self-organizing nanoparticles formed by Pt and Ru-Pt on carbon support. The calculations provide insights into the nature of these metal particle systems-ones of current interest for use as the electrocatalytic materials of direct oxidation fuel cells-and clarify complex behaviors noted in earlier experimental studies. With clusters deposited via metallo-organic Pt or PtRu(5) complexes, previous experiments [Nashner et al. J. Am. Chem. Soc. 1997, 119, 7760; Nashner et al. J. Am. Chem. Soc. 1998, 120, 8093; Frenkel et al. J. Phys. Chem. B 2001, 105, 12689] showed that the Pt and Pt-Ru based clusters are formed with fcc(111)-stacked cuboctahedral geometry and essentially bulklike metal-metal bond lengths, even for the smallest (few atom) nanoparticles for which the average coordination number is much smaller than that in the bulk, and that Pt in bimetallic [PtRu(5)] clusters segregates to the ambient surface of the supported nanoparticles. We explain these observations and characterize the cluster structures and bond length distributions using density functional theory calculations with graphite as a model for the support. The present study reveals the origin of the observed metal-metal bond length disorder, distinctively different for each system, and demonstrates the profound consequences that result from the cluster/carbon-support interactions and their key role in the structure and electronic properties of supported metallic nanoparticles.

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