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Citation: Ma Wen-Jin, Wu Hai-Shun. Study on the Structure and Stability of Al_mN₂ (m= 1～8) Clusters by DFT[J]. Acta Physico-Chimica Sinica, ;2004, 20(03): 290-295. doi: 10.3866/PKU.WHXB20040315 shu

Study on the Structure and Stability of Al_mN₂ (m= 1～8) Clusters by DFT

Ma Wen-Jin ,
Wu Hai-Shun

1.
School of Chemistry and Material Science, Shanxi Normal University, Linfen　041004

Received Date: 25 September 2003
Available Online: 15 March 2004

The geometric configurations, electronic structures and vibrational frequency of the AlmN2 (m=1～8) clusters were studied using the B3LYP(DFT) method at 6-31G* level. The results show that there exist two types of bonding character in the ground state of AlmN2 clusters. One is formed through N－N bonds coordinated with aluminum atom as m≤2, and another is combination of AlnN(n< m) fragments shared with Al or Al－Al bond. It is effective for searching the ground structure of the larger AlmN2 cluster. Furthermore, from the analysis of the second difference of the energy, the AlmN2 with even m is more stable than that of with odd m.
- Al_mN₂ clusters;Density functional theory(DFT);Structure and stability;Ground state
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Study on the Structure and Stability of AlmN2 (m= 1～8) Clusters by DFT

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通讯作者: 陈斌, bchen63@163.com

Study on the Structure and Stability of Al_mN₂ (m= 1～8) Clusters by DFT