1 Department of Physics, Technical University of Denmark2 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark3 Experimental Surface and Nanomaterials Physics, Department of Physics, Technical University of Denmark4 Stanford University5 Argonne National Laboratory6 SLAC National Accelerator Laboratory7 Stanford University8 Argonne National Laboratory
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.
Journal of Physical Chemistry Letters, 2012, Vol 4, Issue 1, p. 222-226