Melting of icosahedral gold nanoclusters from molecular dynamics simulations

Abstract

Molecular dynamics simulations show that gold clusters with about 600--3000 atoms crystallize into a Mackay icosahedron upon cooling from the liquid. A detailed surface analysis shows that the facets on the surface of the Mackay icosahedral gold clusters soften but do not premelt below the bulk melting temperature. This softening is found to be due to the increasing mobility of vertex and edge atoms with temperature, which leads to inter-layer and intra-layer diffusion, and a shrinkage of the average facet size, so that the average shape of the cluster is nearly spherical at melting.

40 pages, 27 figures

References in corpus (5)

• Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
• Melting, freezing, and coalescence of gold nanoclusters
• Formation of an Icosahedral Structure during the Freezing of Gold Nanoclusters: Surface-Induced Mechanism
• Melting and Equilibrium Shape of Icosahedral Gold Nanoparticles
• Surface-reconstructed Icosahedral Structures for Lead Clusters

Cited by in corpus (27)

• Shortcomings of the Bond Orientational Order Parameters for the Analysis of Disordered Particulate Matter
• Equilibrium cluster fluids: Pair interactions via inverse design
• Computational studies of the glass-forming ability of model bulk metallic glasses
• The Early Crystal Nucleation Process in Hard Spheres shows Synchronised Ordering and Densification
• First-order transitions in glasses and melts induced by solid superclusters nucleated and melted by homogeneous nucleation instead of surface melting
• Polycrystalline Crusts in Accreting Neutron Stars
• Stress Induced Structural Transformations in Au Nanocrystals
• Analogue of surface melting in a macroscopic non-equilibrium system
• Suppression of the rate of growth of dynamic heterogeneities and its relation to the local structure in a supercooled polydisperse liquid
• Structure of Multicomponent Coulomb Crystals
• Origin of rebounds with a restitution coefficient larger than unity in nanocluster collisions
• Structure and Dynamics of Hybrid Colloid-Polyelectrolyte Coacervates: Insights from Molecular Simulations
• Structure diagram of binary Lennard-Jones clusters
• Effective potentials between gold nano crystals -- functional dependence on the temperature
• Structure and stability of charged clusters
• $1/f$ noise on the brink of wet granular melting
• Clustering and melting in a wet granular monolayer
• Vapor condensation onto a non-volatile liquid drop
• Sphractal: Estimating the Fractal Dimension of Surfaces Computed from Precise Atomic Coordinates via Box-Counting Algorithm
• Different ways of looking at the force between two nano crystals
• Effects of ion concentration and solvent composition on the properties of water-methanol solutions of NaCl. NPT molecular dynamics computer simulation results
• Reversible Transient Nucleation in Ionic Solutions as the Precursor of Ion Crystallization
• Capturing Nucleation at 4D Atomic Resolution
• The crystallization of hard disks induced by a temperature gradient
• On the phase diagram of Mackay icosahedra
• Crystallization of Supercooled Liquid Elements Induced by Superclusters Containing Magic Atom Numbers
• Differences in Sb2Te3 growth by pulsed laser and sputter deposition