(osnn)0,177;(n=16)團簇結(jié)構(gòu)與性能的理論研究

1、江蘇科技大學(xué)碩士學(xué)位論文(OsnN)0,±（n=1-6）團簇結(jié)構(gòu)與性能的理論研究姓名：吳禮清申請學(xué)位級別：碩士專業(yè)：材料物理與化學(xué)指導(dǎo)教師：張秀榮2010-12-15Abstract II Abstract In this paper, Gaussian03 program based on density functional theo

2、ry is applied. The geometric structures of (OsnN)0,±(n=1~6) clusters are optimized systematically, their structural stability and many properties are investigated. The research contents and results are as follows:

3、（1） there are many different isomerides in (OsnN)0,±(n=1~6) clusters, with the increase of atoms number, the N atom tend to peripheral endpoint; clusters show “odd - even“ oscillation and “magic number“ effect . The

4、 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=1~6) clusters have increased s

5、ignificantly than pure osmium clusters. （2）For the ground state structures of (OsnN)0,±(n=1~6) clusters, The magnetic properties, NBO, Polarizability Analysis，Energy Grading Analysis，F(xiàn)requencies and Spectrums Analys

6、is，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 ferromagne

7、tism. 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 endp

8、oint 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 char

9、ge 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 a

10、re obvious vibration peaks in IR and Raman spectrum of (OsnN)0,±(n=1~6) clusters. The aromaticity of Os5N -cluster is the strongest.The paramagnetic influence of Os5N and Os5N- clusters in their respective from the