Formation of an Icosahedral Structure during the Freezing of Gold Nanoclusters: Surface-Induced Mechanism
Abstract
The freezing behavior of gold nanoclusters was studied by employing molecular dynamics simulations based on the semiempirical embedded-atom method. Investigations of the gold nanoclusters revealed that, just after freezing, ordered nanosurfaces with a fivefold symmetry were formed with interior atoms remaining in the disordered state. Further lowering of temperatures induced nanocrystallization of the interior atoms that proceeded from the surface towards the core region, finally leading to an icosahedral structure. These dynamic processes explain why the icosahedral cluster structure is dominantly formed in spite of its energetic metastability.
- Publication:
-
Physical Review Letters
- Pub Date:
- December 2002
- DOI:
- 10.1103/PhysRevLett.89.275502
- arXiv:
- arXiv:physics/0205024
- Bibcode:
- 2002PhRvL..89A5502N
- Keywords:
-
- 61.46.+w;
- 36.40.Ei;
- 64.70.Nd;
- Phase transitions in clusters;
- Structural transitions in nanoscale materials;
- Physics - Atomic and Molecular Clusters;
- Physics - Computational Physics
- E-Print:
- 9 pages, 4 figures(including 14 eps-files)