Published in

American Chemical Society, The Journal of Physical Chemistry A, 5(115), p. 549-555, 2010

DOI: 10.1021/jp106198u

Links

Tools

Export citation

Search in Google Scholar

Reaction-Induced Magnetic Transition in Mn2Dimers

Journal article published in 2011 by Miao Miao Wu, Qian Wang, Qiang Sun ORCID, Puru Jena
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

Full text: Unavailable

Green circle
Preprint: archiving allowed
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Orange circle
Postprint: archiving restricted
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

The magnetic coupling between Mn atoms in Mn(2) dimers embedded in a rare gas matrix is antiferromagnetic but undergoes ferromagnetic transition at a higher temperature or when ionized to the Mn(2)(+) state. By use of density functional theory and hybrid functional for exchange-correlation potentials, we show that ferromagnetic transition can also be induced when Mn(2) reacts with Cl and/or BO(2). Because of their highly electronegative character, both Cl and BO(2) draw electrons from the Mn(2) dimer leaving it in a positively charged state. The resulting shrinkage in the Mn-Mn bond brought about by the removal of an antibonding electron causes the magnetic transition. We further show that the coupling between Mn atoms remains ferromagnetic when two Mn(2)Cl units are allowed to interact with each other. The ability to induce a magnetic transition through a chemical reaction provides a way to synthesize new magnetic materials.