2003/05/19 by S. Mossa, G. Tarjus · 2 citations
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Material Dynamics and Properties #cond-mat.dis-nn #cond-mat.soft #nanoparticles nucleation surface interactions
paper · pdf · doi:10.1063/1.1604380
published as J. Chem. Phys. 119, 8069 (2003) · RevTeX 4, 17 pages, 6 eps figures
arxiv created 2003/05/19 · openalex publication_date 2003/10/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We propose a method to determine the locally preferred structure of model liquids. The latter is obtained numerically as the global minimum of the effective energy surface of clusters formed by small numbers of particles embedded in a liquidlike environment. The effective energy is the sum of the intracluster interaction potential and of an external field that describes the influence of the embedding bulk liquid at a mean-field level. Doing so we minimize the surface effects present in isolated clusters without introducing the full blown geometrical frustration present in bulk condensed phases. We find that the locally preferred structure of the Lennard-Jones liquid is an icosahedron, and that the liquidlike environment only slightly reduces the relative stability of the icosahedral cluster. The influence of the boundary conditions on the nature of the ground-state configuration of Lennard-Jones clusters is also discussed.