Citation: LIU Jiang, SONG Xiang, ZHANG Xian-Ming, WU Hai-Shun. Structure Characteristics and Stability of Al_nO₂^± Clusters[J]. Acta Physico-Chimica Sinica, ;2012, 28(04): 805-810. doi: 10.3866/PKU.WHXB201202072 shu

Structure Characteristics and Stability of Al_nO₂^± Clusters

^1,2, ,
LIU Jiang ¹ ,
SONG Xiang ¹ ,
ZHANG Xian-Ming ¹ ,
WU Hai-Shun ^1,

1.
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 Date: 3 November 2011
Available Online: 7 February 2012
Fund Project: 国家自然科学基金(20771069, 20871077) (20771069, 20871077)山西省高校科技研究基金(20091015)资助项目 (20091015)

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.
- Al_nO₂^± cluster,
- Ground state structure,
- Density functional theory,
- Stability
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沈阳化工大学材料科学与工程学院沈阳 110142

Structure Characteristics and Stability of AlnO2± Clusters

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通讯作者: 陈斌, bchen63@163.com

Structure Characteristics and Stability of Al_nO₂^± Clusters