Global and local structure of liquid Lennard-Jones clusters near freezing*
Department of Applied Physics, Lublin University of
Technology, ul. Nadbystrzycka
Received in final form: 24 December 2012
Published online: 30 April 2013
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.
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2013