Structure and dynamics of Lennard-Jones clusters with impurities

Abstract

Molecular dynamics simulations and Lennard-Jones potentials have been used to study binary mixed clusters. The low temperature structures, impurity solvation and the melting and freezing transitions for different values of the relative atomic size and interaction energy have been studied for A ₁₃ B, A ₁₂ B, A ₅₅ B and A ₁₃ B ₁₃ clusters. For A ₁₃ B large impurities do not solvate even for high interaction energy. For A ₅₅ B larger impurities remain on the surface for low interaction energies but solvate as the energy of interaction increases. The presence of the impurity very strongly affects the solid-liquid transition. Icosahedral structures remain as the minimum energy configurations for A ₁₃ B ₁₃ clusters with atoms of the same size and different interaction energies. For A ₁₃ B ₁₃ clusters with atoms of the same interaction energy and different size, smaller atoms go inside surrounded by the bigger surface atoms.