Amorphization Mechanism of Icosahedral Metal Nanoclusters

Journal Article · Fri Aug 06 00:00:00 EDT 2004 · Physical Review Letters, 93(6)

DOI:https://doi.org/10.1103/PhysRevLett.93.065502· OSTI ID:15008813

Apra, Edoardo; Baletto, Francesca; Ferrando, Riccardo; Fortunelli, Alessandro

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.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 15008813
• Report Number(s): PNNL-SA-41220; KP1704020
• Journal Information: Physical Review Letters, 93(6), Journal Name: Physical Review Letters, 93(6)
• Country of Publication: United States
• Language: English