Structure and dynamics of Lennard-Jones clusters with impurities

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 forA ₁₃ B,A ₁₂ B,A ₅₅ B andA ₁₃ B ₁₃ clusters. ForA ₁₃ B large impurities do not solvate even for high interaction energy. ForA 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 forA ₁₃ B ₁₃ clusters with atoms of the same size and different interaction energies. ForA ₁₃ B ₁₃ clusters with atoms of the same interaction energy and different size, smaller atoms go inside surrounded by the bigger surface atoms.