DFT calculations on polarizabilities and hyperpolarizabilities for the neutral and anionic yttrium oxide clusters

Abstract

The electronic properties, polarizabilities, first and second hyperpolarizabilities of YOn clusters of [Formula: see text]–12 were studied using the quantum chemical method. The vertical ionization potential (VIP) values for the anionic clusters increase monotonically with the cluster size. Among the neutral clusters YO3 and YO8 have the least chemical hardness values, where in anionic clusters with size [Formula: see text] possesses the least chemical hardness. Anionic clusters have more electrons attracting tendency than the neutral clusters. The computed static mean polarizability of neutral yttrium oxides has positive values but is close to zero. The incorporation of oxygen atom quenches the polarizability of yttrium. The computed polarizability anisotropy of neutral clusters shows an oscillatory effect both at static and at dynamic conditions. The first hyperpolarizability for many YOn clusters are close to zero. The existence of high symmetry in these clusters reduces the first hyperpolarizability values which was supported by the small dipole moments. The computed [Formula: see text] values for the static neutral and anionic clusters show only a small variation. The decrease in the polarizability and second hyperpolarizability with size can be interpreted in terms of the electronic delocalization and chemical bonding in the clusters.