Structures and stabilities of Au+Ar n (n =1–6) clusters

Abstract: The structures and stabilities of gold ion-doped argon clusters Au+Ar n (n =1–6) are investigated by using the quantum-chemical theory. In the lowest-lying geometries, the argon atoms tend to arrange around the central gold ions. Comparatively stable complexes are considered to consist of four and six argon atoms. The octahedral Au+Ar6 is the first shell closure of title clusters. The most stable structure of Au+Ar4 is distortedly tetrahedral rather than planar. [Copyright &y& Elsevier]