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Theoretical ab initio studies of neutral, cationic and anionic Cr 2 , Mn 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 2 and Cr 2 Ϫ have antiferromagnetically coupled atomic spins, Cr 2 ϩ has a ferromagnetic ground state closely followed by an antiferromagnetic state. On the other hand, all Mn 2 dimers are ferromagnetic, irrespective of the charge. The neutral CrMn is ferrimagnetic while thedoi:10.1063/1.481183 fatcat:coglyfwebfeozprorqwthspxsi