Dissociative adsorptions of NO on Yn (n=1–12) clusters

Abstract

The geometry structures, stabilities and chemical bonding properties of the YnNO(n=1–12) clusters are studied in the generalized gradient approximation based on the density functional theory with the consideration of spin multiplicities. The results show that NO adsorption changes the basic frameworks of the corresponding Yn clusters with n=5, 7, 8, 10. The obvious elongation of N–O bond length and the attenuate vibrational frequency indicate that the adsorption of NO on Yn cluster can be regarded as the dissociative adsorption. The chemical bondings of N–Y and O–Y both simultaneously play an important role in enlarging the adsorption energy of YnNO clusters. Specially, Y3NO, Y5NO, and Y8NO have the giant adsorption energies (9.92, 9.24, and 9.82 eV) coupled with the break of the N–O bond. The calculated second-order energy differences suggest that the NO adsorption has influences on the stabilities and bonding properties of Yn clusters. The appearance of the couple electrons, arising from the sp3 hybridization of N and O atom, not only leads to the fracture of N–O bond, but also enhances the ability to form N–Y bond and O–Y bond, which has important effects on the high stabilities of Y3NO, Y5NO, and Y8NO clusters.