Theoretical study on AlnO2 (n = 1–10) clusters and O2 adsorption on the Al(111) surface |
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| Authors: | Jiao Sun Wen‐Cai Lu Hong Wang Li‐Zhen Zhao Ze‐ Sheng Li Chia‐Chung Sun |
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| Institution: | 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, People's Republic of China;2. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, People's Republic of ChinaState Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, People's Republic of China |
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| Abstract: | The structural properties of neutral and ionic AlnO2 (n = 1–10) clusters have been systematically investigated using the density functional method B3LYP with a standard 6‐311+G(d) basis set. The calculated results show that in the AlnO , AlnO2, and AlnO (n ≥ 3) clusters, O atoms tend to penetrate into the aluminum clusters with some Al atoms moving outward. The binding energies and natural charges populations indicate that the oxygen‐etching is generally stronger in the order Al < Aln < Al for n < 3, and Al > Aln > Al for n ≥ 3. To further understand the mechanism of interaction between Al and O2, the adsorption of O2 on the Al(111) surface was studied using the density functional theory with plane wave pseudopotential method. The calculated results are consistent with the experimental observation that the O2 molecule would dissociate on the Al(111) surface and be adsorbed in adjacent hollow sites, forming a local structure of Al3O–Al3O. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | density functional theory AlnO2 (n = 1– 10) clusters structure adiabatic ionization potential adiabatic electron affinity stability Al(111) surface adsorption |
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