Amorphization mechanism of icosahedral metal nanoclusters

Phys Rev Lett. 2004 Aug 6;93(6):065502. doi: 10.1103/PhysRevLett.93.065502. Epub 2004 Aug 4.

Abstract

The amorphization mechanism of icosahedral Pt nanoclusters is investigated by a combination of molecular dynamics simulations and density functional calculations. A general mechanism for amorphization, involving rosettelike structural transformations at fivefold vertices, is proposed. In the rosette, 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, and that the same mechanism underlies the formation of amorphous structures in gold.