Title: Identification of Conical Structures in Small Aluminum Oxide Clusters: Infrared Spectroscopy of (Al2O3)(1-4)(AlO)(+)
Authors: Santambrogio, Gabriele
Janssens, Ewald
Siebert, Torsten
Meijer, Gerard
Asmis, Knut R ×
Doebler, Jens
Sierka, Marek
Sauer, Joachim #
Issue Date: 12-Nov-2008
Publisher: American Chemical Society
Series Title: Journal of the American Chemical Society vol:130 issue:45 pages:15143-15149
Abstract: The vibrational spectroscopy of the electronically closed-shell (Al2O3)(n)(AlO)(+) cations with n = 1-4 is studied in the 530-1200 cm(-1) range by infrared predissociation spectroscopy of the corresponding ion-He atom complexes in combination with quantum chemical calculations. In all cases we find, assisted by a genetic algorithm, global minimum structures that differ considerably from those derived from known modifications of bulk alumina. The n = 1 and n = 4 clusters exhibit an exceptionally stable conical structure of C-3v symmetry, whereas for n = 2 and n = 3, multiple isomers of lower symmetry and similar energy may contribute to the recorded spectra. A blue shift of the highest energy absorption band is observed with increasing cluster size and attributed to a shortening of Al-O bonds in the larger clusters. This intense band is assigned to vibrational modes localized on the rim of the conical structures for n = 1 and n = 4 and may aid in identifying similar, highly symmetric structures in larger ions.
ISSN: 0002-7863
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Solid State Physics and Magnetism Section
× corresponding author
# (joint) last author

Files in This Item:

There are no files associated with this item.

Request a copy


All items in Lirias are protected by copyright, with all rights reserved.

© Web of science