Document Type

Article

Original Publication Date

2007

Journal/Book/Conference Title

The Journal of Chemical Physics

Volume

126

Issue

8

DOI of Original Publication

10.1063/1.2437202

Comments

Originally published at http://dx.doi.org/10.1063/1.2437202

Date of Submission

October 2015

Abstract

A synergistic approach involving theory and experiment has been used to study the structure and properties of neutral and negatively charged cobalt-coronene [Com(coronene)] complexes. The calculations are based on density functional theory with generalized gradient approximation for exchange and correlation potential, while the experiments are carried out using photoelectron spectroscopy of mass selected anions. The authors show that the geometries of neutral and anionic Co(coronene) and Co2(coronene) are different from those of the corresponding iron-coronene complexes and that both the Co atom and the dimer prefer to occupy η2-bridge binding sites. However, the magnetic coupling between the Co atoms remains ferromagnetic as it is between iron atoms supported on a coronene molecule. The accuracy of the theoretical results is established by comparing the calculated vertical detachment energies, and adiabatic electron affinities with their experimental data.

Rights

Kandalam, A. K., Kiran, B., Jena, P., et al. Ground state structures and photoelectron spectroscopy of [Co-m(coronene)](-) complexes. The Journal of Chemical Physics 126, 084306 (2007). Copyright © 2007 AIP LLC.

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