Energy barriers and structural transitions of small Al clusters

Abstract

Energy barriers between low-lying configurational states were calculated for several small Al clusters. Calculations were carried out considering a model potential comprising two- and three-body interactions. Parameters used in this potential energy function were evaluated from fits to high level ab initio calculations for Al clusters. Energy barriers separating low-lying configurations were found to be in varying heights. Results indicate that isomeric transformations between several low-lying high-symmetry forms of small Al clusters are quite likely and may take place at relatively low temperatures.