The optimal geometry of Lennard-Jones clusters:: 148-309

This paper deals with the global optimization problem of determining the n-atom cluster configuration that yields the minimum Lennard-Jones potential energy. To approach this problem we propose a genetic algorithm combined with a stochastic search procedure on icosahedral lattices. Although the potentials obtained with our method for n = 148,... : 309 are in fact only upper bounds for the global minima, we believe that most of these upper bounds are tight. We provide a geometrical description of the optimal configurations found, whose structures are either icosahedral or Marks decahedral in character. Also, we were able to discover a novel morphology - called FD here - for Lennard-Jones atomic clusters. (C) 1999 Elsevier Science B.V. All rights reserved.