Quantum Chemical Study on Structural and Stability of AlnO2 Clusters

Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (20): 2353-2358. Previous Articles Next Articles

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Al_nO₂团簇结构和稳定性的量子化学研究

马文瑾*^,1,2，宋翔¹，刘将¹，张献明¹，武海顺*^,1

(¹山西师范大学化学与材料科学学院临汾 041004)
(²山西师范大学化工技术研究所临汾 041004)

投稿日期:2011-04-21 修回日期:2011-05-31 发布日期:2011-06-10
通讯作者: 马文瑾 E-mail:ma_w_j@163.com
基金资助:
国家自然科学基金;山西省高校科技项目

Quantum Chemical Study on Structural and Stability of Al_nO₂ Clusters

Ma Wenjin*^,1,2 Song Xiang¹ Liu Jiang¹ Zhang Xianming¹ Wu Haishun*^,1

(¹School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004)
(²Institute of Chemical Technology, Shanxi Normal University, Linfen 041004)

Received:2011-04-21 Revised:2011-05-31 Published:2011-06-10
Contact: MA Wen-Jin E-mail:ma_w_j@163.com

The geometric configurations and electronic structures of the Al_nO₂(n＝1～10) clusters were studied using the B3LYP (DFT) method at 6-311G** level. The ground state structure, vibrational frequency, charge transfer and bonding characteristic of the doped cluster are discussed in detail. The results show that the ground state of AlO₂ is a linear structure with a center aluminum atom, while other Al_nO₂(n＝2～10) were the combination of two smaller one-center-oxygen-atom Al_mO (m＜n) fragments shared with one Al atom or Al cluster. The stability information of Al_nO₂clusters has been obtained by analyzing the energy of the ground state structures.

Key words: Al_nO₂ cluster, ground state structure, density functional theory, stability

CLC Number:

O641

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Al_nO₂团簇结构和稳定性的量子化学研究

Quantum Chemical Study on Structural and Stability of Al_nO₂ Clusters

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AlnO2团簇结构和稳定性的量子化学研究