Combined experimental and theoretical study of small aluminum oxygen clusters |
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| Authors: | S Neukermans N Veldeman E Janssens P Lievens Z Chen PvR Schleyer |
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| Institution: | (1) Laboratorium voor Vaste-Stoffysica en Magnetisme & INPAC, Institute for Nanoscale Physics and Chemistry, Katholieke Universiteit Leuven, 3001 Leuven, Belgium;(2) Center for Computational Chemistry, Department of Chemistry, University of Georgia, Athens, 30602, Georgia, USA |
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| Abstract: | 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)).
Electronic supplementary material Supplementary Online Material |
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| Keywords: | 36 40 Cg Electronic and magnetic properties of clusters 36 40 Mr Spectroscopy and geometrical structure of clusters 31 15 Ew Density-functional theory |
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