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Citation: MA Wen-jin, WU Hai-shun. Structure and Stability of AlmN₂^－ (m=1～8) Clusters[J]. Acta Physico-Chimica Sinica, ;2006, 22(02): 178-182. doi: 10.3866/PKU.WHXB20060210 shu

Structure and Stability of AlmN₂^－ (m=1～8) Clusters

MA Wen-jin ,
WU Hai-shun

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

Received Date: 13 July 2005
Available Online: 22 January 2006

The geometric configurations, electronic structures, vibrational frequencies, and atomic charge of the AlmN2－ (m=1～8) clusters were studied using the B3LYP (DFT) method at 6-311G* 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 and aluminum atom, the other is combined with AlnN(n
- AlmN2－ clusters;Density functional theory;Ground state structure;Stability
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Structure and Stability of AlmN2－ (m=1～8) Clusters

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通讯作者: 陈斌, bchen63@163.com

Structure and Stability of AlmN₂^－ (m=1～8) Clusters