Ab initio and empirical energy landscapes of (MgF2)n clusters (n = 3, 4)

Abstract

We explore the energy landscape of (MgF₂)₃ on both the empirical and ab initio level using the threshold algorithm. In order to determine the energy landscape and the dynamics of the trimer we investigate not only the stable isomers but also the barriers separating these isomers. Furthermore, we study the probability flows in order to estimate the stability of all the isomers found. We find that there is reasonable qualitative agreement between the ab initio and empirical potential, and important features such as sub-basins and energetic barriers follow similar trends. However, we observe that the energies are systematically different for the less compact clusters, when comparing empirical and ab initio energies. Since the underlying motivation of this work is to identify the possible clusters present in the gas phase during a low-temperature atom beam deposition synthesis of MgF₂, we employ the same procedure to additionally investigate the energy landscape of the tetramer. For this case, however, we use only the empirical potential.