Molecular dynamics simulation of the crystallization of a liquid gold nanoparticle

Abstract

Molecular dynamics simulation of the crystallization behavior of a liquid gold (Au) nanoparticle, about 4 nm in diameter,,on cooling has been carried out based on the modified embedded-atom-method potential. With decreasing cooling rate, the final - structure. of the particle changes from amorphous to crystalline via icosahedron-like, structure. While the outer shell of the icosahedron-like particle shows crystalline feature with {111}-like facets, the inner core remains amorphous. It is found that the structure of the fully crystallized particle is polycrystalline face-centered cubic (fcc). The fcc structure of the gold nanoparticle is proved energetically the most stable form. (C) 2003 Elsevier Science B.V. All rights reserved.