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 wi th a stochastic search procedure on icosahedral lattices. Although the pote ntials obtained with our method for n = 148,... : 309 are in fact only uppe r bounds for the global minima, we believe that most of these upper bounds are tight. We provide a geometrical description of the optimal configuratio ns found, whose structures are either icosahedral or Marks decahedral in ch aracter. Also, we were able to discover a novel morphology - called FD here - for Lennard-Jones atomic clusters. (C) 1999 Elsevier Science B.V. All ri ghts reserved.