AlnO2±团簇结构的几何特征与稳定性

doi:10.3866/PKU.WHXB201202072

Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (04): 805-810.doi: 10.3866/PKU.WHXB201202072

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles Next Articles

Structure Characteristics and Stability of Al_nO₂^± Clusters

MAWen-Jin^1,2, LIU Jiang¹, SONG Xiang¹, ZHANG Xian-Ming¹, WU Hai-Shun¹

1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China;
2. Institute of Chemical Technology, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China

Received:2011-11-03 Revised:2011-11-03 Published:2012-03-21
Contact: MAWen-Jin, WU Hai-Shun E-mail:ma_w_j@163.com; wuhs@dns.sxnu.edu.cn
Supported by:
The project was supported by the National Natural Science Foundation of China (20771069, 20871077) and Natural Science Foundation for University Scientists of Shanxi Province, China (20091015).

Abstract

Abstract: The geometric configurations and electronic structures of Al_nO₂^± (n=1-10) clusters were studied using the B3LYP density functional theory (DFT) at the 6-311G^** level. The ground state structure, vibrational frequency, charge transfer, and molecular orbital of the doped clusters are discussed. The results showed that the ground states of the Al_nO₂^± (n＞1) clusters were combinations of two smaller Al_mO (m＜n) fragments and the Al clusters shared an Al atom or local structure of one Al₄O₂. Stability information for the Al_nO₂^± clusters was obtained by analyzing the energy of the ground state structure.

Key words: Al_nO₂^± cluster, Ground state structure, Density functional theory, Stability

MSC2000:

O641

MAWen-Jin, LIU Jiang, SONG Xiang, ZHANG Xian-Ming, WU Hai-Shun. Structure Characteristics and Stability of Al_nO₂^± Clusters[J].Acta Phys. -Chim. Sin., 2012, 28(04): 805-810.

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Structure Characteristics and Stability of Al_nO₂^± Clusters

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Structure Characteristics and Stability of Al_nO₂^± Clusters