Search for global minimum geometries of medium sized CdnTen clusters (n = 15, 16, 20, 24 and 28)

Abstract Following our recent work which revealed the lowest-energy structures of Cd n Te n ( n  = 1–14) clusters follow the hollow cage and the endohedral cage structural growth patterns, we extend the search for the most stable structures to some larger clusters, i.e., Cd n Te n ( n  = 15, 16, 20, 24 and 28). Within the size range studied, the endohedral cages are more stable than the hollow cages. The endohedral atoms increase as the cluster size increases. The computed dipole moments and polarizabilities show a clear dependence on the cluster geometry and symmetry. The hollow cage isomers possess smaller dipole moments and larger polarizabilities than the endohedral ones.