Electronic structure and magnetic properties of small manganese oxide clusters.

Abstract

To investigate the electronic structure and magnetic properties of manganese oxide clusters, we carried out first-principles electronic structure calculations for small MnO clusters. Among various structural and magnetic configurations of the clusters, the bulklike [111]-antiferromagnetic ordering is found to be favored energetically, while the surface atoms of the clusters exhibit interesting electronic and magnetic characteristics which are different from their bulk ones. The distinct features of the surface atoms are mainly attributed to the reduction of Mn coordination numbers and the bond-length contractions in the clusters, which may serve as a key factor for the understanding of physical and chemical properties of magnetic oxide nanoparticles.

Cite this paper

@article{Han2005ElectronicSA, title={Electronic structure and magnetic properties of small manganese oxide clusters.}, author={Myung Joon Han and Taisuke Ozaki and Jaejun Yu}, journal={The Journal of chemical physics}, year={2005}, volume={123 3}, pages={34306} }