Document Type
Article
Original Publication Date
2008
Journal/Book/Conference Title
The Journal of Chemical Physics
Volume
129
Issue
13
DOI of Original Publication
10.1063/1.2982786
Date of Submission
October 2015
Abstract
Anion photoelectron spectroscopic experiments and density functional theory based calculations have been used to investigate the structural, electronic, and magnetic properties of neutral and anionic [Com(pyrene)n] (m,n=1–2) complexes. The calculated electron affinities and vertical transition energies of Com(pyrene)n are in good agreement with the measured values. Our results provide clear evidence for dimerization of Co atoms and formation of sandwich structures in these complexes. While the calculated spin magnetic moments of neutral Co2(pyrene)n complexes suggest a preference for ferromagnetic coupling between Co atoms, the spin magnetic moment of Co atom in Co(pyrene) and Co(pyrene)2 complexes was reduced to 1μB.
Rights
Kandalam, A. K., Jena, P., Li, X., et al. Photoelectron spectroscopy and theoretical studies of [Com(pyrene)n]− (m=1,2 and n=1,2) complexes. The Journal of Chemical Physics 129, 134308 (2008). Copyright © 2008 AIP Publishing LLC.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.2982786