Theoretical study of electronic structure and optical properties of OsnN0,(n=1 6) clusters

Abstract

The possible geometrical and electronic structures of (OsnN)0,(n=16) clusters are optimized by using the density functional theory (B3LYP) at the LANL2DZ level. For the ground state structures of (OsnN)0,(n=16) clusters, The magnetic properties, the natural bond orbit (NBO), the spectrum and the aromatic characteristics are analyzed. The calculated results show that the magnetic moment of OsnN- cluster is quenched at n=1 and 5. Reversed ferromagnetic coupling between Os atom and N atom takes place in Os2N and Os4N0, clusters. The NBO charge distribution of clusters depends on the relative position of the atom, for example, the charge transfer happening to N atoms in the endpoint is more obvious than that happening to the N atoms in the middle. There are obvious vibration peaks in IR and Raman spectra of (OsnN)0,(n=16) clusters. The aromaticity of Os5N- cluster is the strongest.