Doping effects on the electric response properties of silicon clusters: A global structure-property investigation of AlSin−1 clusters (n = 3-10)

► In small doped clusters the magnitude of the dipole polarizability and first hyperpolarizability is dominated by the interaction between the cluster and the dopant. ► Exohedral doping on small clusters leads to more hyperpolarizable species than substitutional doping. ► Exohedral cluster doping may switch on on the non linear optical activity of clusters characterized by small or vanishing hyperpolarizabilities.