Formation of global energy minimim structures in the growth process of Lennard-Jones clusters
Ilia A. Solov'yov, Andrey Koshelev, Andrey Shutovich, Andrey V. Solov'yov, Walter Greiner
in book
From the Atomic to the Nano-Scale
edited by
Jim Mc Guire and Colm T. Whelan
Old Dominion University, American Institute of Physics
184 — 194
We present a new theoretical framework for modelling the cluster growing process.Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing paths up to the cluster sizes of 150 atoms. We demonstrate that in this way all known global minimum structures of the Lennard-Jones (LJ) clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic numbers sequence for the clusters of noble gases atoms and compare it with experimental observations. We report the striking correspondence of the peaks in the dependence on cluster size of the second derivative of the binding energy per atom calculated for the chain of LJ-clusters based on the icosahedral symmetry with the peaks in the abundance mass spectra experimentally measured for the clusters of noble gases atoms. Our method serves an efficient alternative to the global optimization techniques based on the Monte-Carlo simulations and it can be applied for the solution of a broad variety of problems in which atomic cluster structure is important.