PNNL

Abstract

The amorphization mechanism of high-symmetry pt nanoclusters is investigated by a combination of Molecular Dynamics simulations and Density Functional calculations. A general mechanism for amorphizaton, involving rosette-like structural transformations at fivefold vertices, is proposed. IN the tosette, a fivefold vertex is transformed into a hexagonal ring. We show that for icosahedral Pt nanoclusters, this transformation is associated with an energy gain, so that their most favorable structures have a low symmetry even at icosahedral magic numbers.