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Citation: Xia Fei, Lin Yin-Zhong, Xu Zong-Xiang, Lin Jing-Dong, Lü Xin, Liao Dai-Wei. The Theoretical Computation on Ru₂N₂ Cluster with C_2v Symmetry[J]. Acta Physico-Chimica Sinica, ;2003, 19(12): 1119-1122. doi: 10.3866/PKU.WHXB20031205 shu

The Theoretical Computation on Ru₂N₂ Cluster with C_2v Symmetry

1.
Department of Chemistry, State Key Laboratory for Physical Chemistry of the Solid Surface, Institute of Physical Chemistry, Xiamen University , Xiamen　361005

Received Date: 14 May 2003
Available Online: 15 December 2003

Calculations were performed on some low-lying electronic states for Ru2 by using density functional method(B3LYP). The results showed that the ground state of Ru2 is 7Δu with re=228 pm， ωe=338 cm－1 and De=1.92 eV， which are in od agreement with the previous results obtained at high level of theory. We also studied the activation of the nitrogen of Ru2N2 clusters having C2v symmetry, and obtained the calculated properties and energies of different optimized geometries. The results indicated that the activation extent of nitrogen depends on the number of feedback orbitals. In general, the more activated the nitrogen molecule, the higher the system energy. At the same activation situations, the higher the multiplicity, the lower the system energy.
- Ru₂;Ru₂N₂;Electronic state;DFT method
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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The Theoretical Computation on Ru2N2 Cluster with C2v Symmetry

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通讯作者: 陈斌, bchen63@163.com

The Theoretical Computation on Ru₂N₂ Cluster with C_2v Symmetry