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A Study for Structure and Properties of OsnN0, ± (n=1-6) Clusters

Author: WuLiQing
Tutor: ZhangXiuRong
School: Jiangsu University of Science and Technology
Course: Materials Physics and Chemistry
Keywords: density functional theory(DFT) ground-state structural stability OsnN0,±(n=1-6)Clusters Electronic Structure
CLC: O641.1
Type: Master's thesis
Year: 2011
Downloads: 2
Quote: 0
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In this paper, Gaussian03 program based on density functional theory is applied. The geometric structures of (OsnN)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 (OsnN)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 (OsnN)0,±(n=16) clusters have increased significantly than pure osmium clusters.(2)For the ground state structures of (OsnN)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 OsnN- 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 (OsnN)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.

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Structural Chemistry > Chemical bond theory
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