Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and Density Functional Theory calculations

摘要

We have calculated molecular geometries and electric polarizabilities for small cadmium selenide clusters.Our calculations were performed with conventional ab initio and density functional theory methods and Gaussian-type basis sets especially designed for (CdSe)_n.We find that the dipole polarizability per atom converges rapidly to the bulk value.