A Study For Structure And Properties Of Os_nN^{0, ±} (n=1-6) Clusters

In this paper, Gaussian03 program based on density functional theory is applied. The geometric structures of (O_snN)0,±(n=1⁶) clusters are optimized systematically, their structural stability and many properties are investigated. The research contents and results are as follows:(1)there are many different isomerides in (O_snN)0,±(n=1⁶) clusters, with the increase of atoms number, the N atom tend to peripheral endpoint; clusters show "odd - even" oscillation and "magic number" effect . The cluster is more stable When atomic number is even than odd. It found that the Os3N+,Os5N+ clusters is the best stable and n=4 clusters is the worst, but the stability of (O_snN)0,±(n=1⁶) clusters have increased significantly than pure osmium clusters.(2)For the ground state structures of (O_snN)0,±(n=1⁶) clusters, The magnetic properties, NBO, Polarizability Analysis,Energy Grading Analysis,Frequencies and Spectrums Analysis,Aromatic characteristics Ionization energy And Affinity energy are analyzed. The calculated results show: the magnetic moment of O_snN- clusters is quenched at n=1 and 5. The Os2N and Os4N0,±clusters is ferromagnetism. Reversed ferromagnetic coupling between Os atoms and N atom in Os2N,Os4N0,±clusters. The NBO charge distribution of Clusters depends on the relative position of the atom, for example, the N atoms in the endpoint happened charge transfer is more obvious than the N atoms in the middle. The OsN HOMO, LUMO orbit Os atoms and N atoms occurred part of the sd rail heterozygous, d track ingredients partial. OsN0, + clusters in charge transfer is mainly due to the solitary Os electron orbital (donor) and the N the isolated for electron orbital (receptor) interact. The Os2N LUMO orbit Os and N atoms are only d track ingredients contribution. There are obvious vibration peaks in IR and Raman spectrum of (O_snN)0,±(n=1⁶) clusters. The aromaticity of Os5N -cluster is the strongest.The paramagnetic influence of Os5N and Os5N- clusters in their respective from the cage shape center 1.00 A and 0.25A place is the smallest.