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Citation: Ma Wen-Jin, Wu Hai-Shun. Study on the Structure and Stability of the Al_mN(m=2～9) Clusters by DFT[J]. Acta Physico-Chimica Sinica, ;2003, 19(10): 927-932. doi: 10.3866/PKU.WHXB20031009 shu

Study on the Structure and Stability of the Al_mN(m=2～9) Clusters by DFT

Ma Wen-Jin ,
Wu Hai-Shun

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

Received Date: 25 March 2003
Available Online: 15 October 2003

The geometric configurations, electronic structures and vibrational frequency of the AlmN(m=2～9)clusters were calculated with B3LYP method at 6-31G* level. The calculations show that the ground states of AlmN clusters can be rapidly obtained by adding an N atom to the different positions of Alm clusters. Analysis of the geometrical parameters of ground states structure reveals that there are only Al－N bonds in the chained and planar structures with m＜4, while there coexist Al－N bonds and Al－Al bonds in the structures with m≥4. Analysis of the energy of ground states structure shows the Al2N and Al3N clusters are more stable.
- Al_mN clusters;Density functional theory(DFT);Structure and stability
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Study on the Structure and Stability of the AlmN(m=2～9) Clusters by DFT

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通讯作者: 陈斌, bchen63@163.com

Study on the Structure and Stability of the Al_mN(m=2～9) Clusters by DFT