How large are the microscopic electronic dipole (hyper)polarizabilities of CdnTen bare clusters compared to those of CdnSn and CdnSen? A systematic ab initio study

The static mean dipole polarizabilities, the polarizability anisotropies and the second hyperpolarizabilities of the ground state structures of stoichiometric CdnTen (n = 2, 3, 4, 5, 9) clusters are presented for the first time and they are compared with those of selected CdnSn and CdnSen clusters. Our ab initio results suggest that the CdTe clusters are significantly more hyperpolarizable than clusters constituted by CdS, and CdSe, in accordance to earlier experimental measurements. Also, it is demonstrated that the second hyperpolarizability magnitudes computed at different theoretical equilibrium geometries of the same cluster, determined by geometry optimization at different levels of theory, are significantly sensitive to the obtained equilibrium inter-atomic distances among the electropositive Cd atoms.