Eur. Phys. J. D (2014) 68: 357
https://doi.org/10.1140/epjd/e2014-50503-x

Regular Article

Structure investigation of Co_xO⁺_y (x=3–6, y=3–8) clusters by IR vibrational spectroscopy and DFT calculations

¹ Radboud University Nijmegen, Institute for Molecules and Materials, 6525 ED Nijmegen, The Netherlands
² Department of Physics, Virginia Commonwealth University, Richmond, VA 23284, USA
³ Institut für Optik und Atomare Physik, Technische Universität Berlin, 10623 Berlin, Germany

^a Present address: Van ’t Hoff Institute for Molecular Sciences, University of Amsterdam, 1098 XH Amsterdam, The Netherlands
^b Present address: Department of Applied Physics, S.V. National Institute of Technology, 395007 Surat, India
^c e-mail: a.kirilyuk@science.ru.nl

Received: 10 July 2014
Received in final form: 12 September 2014
Published online: 1 December 2014

Abstract

Cationic cobalt oxide clusters of several sizes and stoichiometries have been synthesized and studied isolated in the gas phase. Vibrational spectra of the clusters have been measured using resonant IR-induced dissociation of Co_xO_y⁺ · O₂ Co_x O_y⁺ + O₂ in the 260–1400 cm^-1 range. Density functional theory was used to investigate the geometry and spin configuration of Co_xO_y⁺ clusters in the range x = 3-6, y = 3-8. Lowest energy structures with IR vibrational spectra which agree reasonably well with the experiment are found for several cluster sizes. The magnetic ordering within all but one cluster size, Co₆O₈⁺, is found to have an antiferromagnetic component.