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Identification of Conical Structures in Small Aluminum Oxide Clusters: Infrared Spectroscopy of (Al₂O₃)₁₋₄(AlO)⁺

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Gabriele Santambrogio^†, Ewald Janssens^†, Shaohui Li^†, Torsten Siebert^†, Gerard Meijer^‡, Knut R. Asmis ^‡, Jens Döbler^§, Marek Sierka^§ and Joachim Sauer ^§

Institut für Experimentalphysik, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany, and Institut für Chemie der Humboldt Universität zu Berlin, Unter den Linden 6, 10099 Berlin, Germany

J. Am. Chem. Soc., 2008, 130 (45), pp 15143–15149

DOI: 10.1021/ja805216e

Publication Date (Web): October 15, 2008

asmis@fhi-berlin.mpg.de; js@chemie.hu-berlin.de, †

Institut für Experimentalphysik, Freie Universität Berlin.

, ‡

Fritz-Haber-Institut der Max-Planck-Gesellschaft.

, §

Institut für Chemie der Humboldt Universität zu Berlin.

Present address: East Tokyo Laboratory, Genesis Research Institute, Inc., 717-86 Futamata, Ichikawa, Chiba 272-0001, Japan.

Section:

Optical, Electron, and Mass Spectroscopy and Other Related Properties

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 C₃_v 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.

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This article has been cited by 3 ACS Journal articles (3 most recent appear below).

Structural and Electronic Properties of (Al₂O₃)_n Clusters with n = 1–10 from First Principles Calculations
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Anion Photoelectron Spectroscopy and Density Functional Study of Small Aluminum−Vanadium Oxide Clusters
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Reactivity of Aluminum Cluster Anions with Water: Origins of Reactivity and Mechanisms for H₂ Release
Arthur C. Reber and Shiv N. Khanna, Patrick J. Roach, W. Hunter Woodward and A. W. Castleman, Jr.
The Journal of Physical Chemistry A2010 114 (20), 6071-6081
- Reactivity of Aluminum Cluster Anions with Water: Origins of Reactivity and Mechanisms for H₂ Release
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History

Published In Issue November 12, 2008
Article ASAPOctober 15, 2008
Received: July 7, 2008

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Article

Identification of Conical Structures in Small Aluminum Oxide Clusters: Infrared Spectroscopy of (Al₂O₃)₁₋₄(AlO)⁺

Abstract

Citing Articles

Structural and Electronic Properties of (Al₂O₃)_n Clusters with n = 1–10 from First Principles Calculations

Structural and Electronic Properties of (Al₂O₃)_n Clusters with n = 1–10 from First Principles Calculations

Anion Photoelectron Spectroscopy and Density Functional Study of Small Aluminum−Vanadium Oxide Clusters

Anion Photoelectron Spectroscopy and Density Functional Study of Small Aluminum−Vanadium Oxide Clusters

Reactivity of Aluminum Cluster Anions with Water: Origins of Reactivity and Mechanisms for H₂ Release