Global and local structure of liquid Lennard-Jones clusters near freezing

  • Wieslaw PolakEmail author
Regular Article
Part of the following topical collections:
  1. Topical issue: ISSPIC 16 - 16th International Symposium on Small Particles and Inorganic Clusters


Liquid Lennard-Jones clusters with magic number of atoms N = 55, 147, 309, 561 and 923 were cooled down in Monte Carlo simulations until freezing. Structural properties of the clusters, including the radial dependence of atomic concentration/density and the local regular structure in arrangement of atoms, just before freezing were analysed. Existence of spherical layers in atomic density around the centre of mass of liquid LJ clusters was confirmed. Formation of layers is explained by central net forces acting on every cluster atom and leading to positioning an atom close to the cluster centre of mass. The strong layering in small clusters of N = 55 and 147 affects atomic diffusion in radial and tangential directions inside the cluster, leading to easier movement of atoms on the layer surface. Analysis of radial profiles of four types of structural units detected in liquid clusters reveals that icosahedral units are the most numerous and are located mainly near cluster surface of all clusters and also in the centre of small clusters.


Cluster Centre Central Atom Cluster Atom Mean Square Displacement Radial Dependence 
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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  1. 1.Department of Applied PhysicsLublin University of TechnologyLublinPoland

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