Investigation of the structures of MgO clusters using a genetic algorithm

Abstract

The application of a genetic algorithm, for optimizing the geometries of stoichiometric and non-stoichiometric MgO clusters, bound by a simple Coulomb-plus-Born–Mayer potential, is investigated. The genetic algorithm is shown to be efficient and reliable for finding, reproducibly the global minima for these clusters. The variation of the structures of MgO clusters are investigated as a function of the formal charges (±q) on the ions—ranging from q = 1 to q = 2. In agreement with previous studies, lower charges are found to favour compact, rocksalt-like cuboidal clusters, while the higher formal charges favour hollow pseudo-spherical structures. Hexagonal stacks are also found to be stable for small (MgO)_N clusters with N = 3n. Comparisons are made with experimental mass spectral abundances and the results of previous empirical calculations, as well as with more sophisticated model potential and ab initio calculations. Finally, possible ways in which the genetic algorithm search method could be coupled with more accurate calculation methods are discussed.