Combined experimental and theoretical study of small aluminum oxygen clusters
| Autor: | Peter Lievens, P. v. R. Schleyer, Ewald Janssens, Sven Neukermans, Nele Veldeman, Zhongfang Chen |
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| Rok vydání: | 2007 |
| Předmět: |
Materials science
Analytical chemistry chemistry.chemical_element Electronic structure Molar ionization energies of the elements Oxygen Atomic and Molecular Physics and Optics Magic number (programming) chemistry Ionization Physics::Atomic and Molecular Clusters Density functional theory Limiting oxygen concentration Ionization energy Atomic physics |
| Zdroj: | The European Physical Journal D. 45:301-308 |
| ISSN: | 1434-6079 1434-6060 |
| Popis: | We report a combined experimental and computational investigation of small AlnOm species (n ≤20, m ≤ 12), produced in a laser vaporization cluster source. The oxygen content in the clusters was tuned by varying the oxygen concentration in the carrier gas. Ionization energies are bracketed using different ionizing photon energies in the energy range between 5.37 and 7.89 eV. Among the singly doped AlnO species, Al3O and Al15O are found to have relatively low ionization energies, which can be related to the magic character of the corresponding cations. Peculiarly low ionization energies also are observed for specific oxygen rich species (m > 1), suggesting the formation of ionically bound subunits. The structures and ionization energies of singly doped AlnO0,+ (n = 1 - 7) clusters were determined using density functional theory (B3LYP/6-311+G(d)). |
| Databáze: | OpenAIRE |
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