Magnetic coupling in neutral and charged Cr{sub 2}, Mn{sub 2}, and CrMn dimers
Journal Article
·
· Journal of Chemical Physics
- Institut de Physique Experimentale, Ecole Polytechnique Federale de Lausanne, PHB-Ecublens, CH-1015 Lausanne, (Switzerland)
- Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284-2000 (United States)
Theoretical ab initio studies of neutral, cationic and anionic Cr{sub 2}, Mn{sub 2}, and CrMn dimers have been carried out to explore the progression of magnetic coupling with the number of electrons. It is shown that while Cr{sub 2} and Cr{sub 2}{sup -} have antiferromagnetically coupled atomic spins, Cr{sub 2}{sup +} has a ferromagnetic ground state closely followed by an antiferromagnetic state. On the other hand, all Mn{sub 2} 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. (c) 2000 American Institute of Physics.
- OSTI ID:
- 20215708
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 13 Vol. 112; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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