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J Phys Chem Lett. 2013 Jan 3;4(1):222-6. doi: 10.1021/jz3018286. Epub 2012 Dec 26.

Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters.

Author information

1
†Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States.
2
‡Center for Atomic-scale Materials Design (CAMD), Department of Physics, Building 307, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.
3
§Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, United States.
4
∥SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States.
5
⊥Center for Nanoscale Materials, Argonne National Laboratory, Argonne, Illinois 60439, United States.

Abstract

In this paper, we use density functional theory (DFT) calculations on highly parallel computing resources to study size-dependent changes in the chemical and electronic properties of platinum (Pt) for a number of fixed freestanding clusters ranging from 13 to 1415 atoms, or 0.7-3.5 nm in diameter. We find that the surface catalytic properties of the clusters converge to the single crystal limit for clusters with as few as 147 atoms (1.6 nm). Recently published results for gold (Au) clusters showed analogous convergence with size. However, this convergence happened at larger sizes, because the Au d-states do not contribute to the density of states around the Fermi-level, and the observed level fluctuations were not significantly damped until the cluster reached ca. 560 atoms (2.7 nm) in size.

KEYWORDS:

electronic structure; particles; quantum size effect

PMID:
26291235
DOI:
10.1021/jz3018286

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