Document Type
Article
Original Publication Date
2000
Journal/Book/Conference Title
Journal of Chemical Physics
Volume
112
Issue
13
DOI of Original Publication
10.1063/1.481183
Date of Submission
October 2015
Abstract
Theoreticalab initio studies of neutral, cationic and anionic Cr2, Mn2, and CrMn dimers have been carried out to explore the progression of magnetic coupling with the number of electrons. It is shown that while Cr2 and Cr−2 have antiferromagnetically coupled atomic spins, Cr+2 has a ferromagneticground state closely followed by an antiferromagnetic state. On the other hand, all Mn2 dimers are ferromagnetic, irrespective of the charge. The neutral CrMn is ferrimagnetic while the charged CrMn are antiferromagnetic. In all cases, the charged dimers are found to be more stable than the neutral ones. The results are compared with available calculations and experiments and the difficulties associated with theoretical description and the experimental interpretations are discussed.
Rights
Desmarais, N., Reuse, F. A., Khanna, S. N. Magnetic coupling in neutral and charged Cr-2, Mn-2, and CrMn dimers. The Journal of Chemical Physics 112, 5576 (2000). Copyright © 2000 AIP Publishing LLC.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.481183