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- Title
Theoretical study on Al<sub>n</sub>O<sub>2</sub> (n = 1–10) clusters and O<sub>2</sub> adsorption on the Al(111) surface.
- Authors
Sun, Jiao; Lu, Wen‐Cai; Wang, Hong; Zhao, Li‐Zhen; Sheng Li, Ze‐; Sun, Chia‐Chung
- 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<STACK>2+</STACK>, AlnO2, and AlnO<STACK>2-</STACK> (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<STACK>n+</STACK> < Aln < Al<STACK>n-</STACK> for n < 3, and Al<STACK>n+</STACK> > Aln > Al<STACK>n-</STACK> 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
- Subjects
QUANTUM chemistry; DENSITY functionals; IONIZATION (Atomic physics); PHYSICAL &; theoretical chemistry; CHEMICAL affinity; ABSORPTION
- Publication
International Journal of Quantum Chemistry, 2007, Vol 107, Issue 9, p1915
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.21328