Unusual Structure and Magnetism in MnO Nanoclusters

Details Unusual Structure and Magnetism in MnO Nanoclusters Unusual Structure and Magnetism in MnO Nanoclusters

2011-11-10

arxiv.org/abs/1111.2586v1

Phys. Rev. B 83, 020411(R) (2011)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

4 pages, 3 figures

Scientific paper

10.1103/PhysRevB.83.020411

We report an unusual evolution of structure and magnetism in stoichiometric MnO clusters based on an extensive and unbiased search through the potential energy surface within density functional theory. The smaller clusters, containing up to five MnO units, adopt two-dimensional structures; and regardless of the size of the cluster, magnetic coupling is found to be antiferromagnetic in contrast to previous theoretical findings. Predicted structure and magnetism are strikingly different from the magnetic core of Mn-based molecular magnets, whereas they were previously argued to be similar. Both of these features are explained through the inherent electronic structures of the clusters.

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