Document Type
Article
Original Publication Date
2010
Journal/Book/Conference Title
The Journal of Chemical Physics
Volume
132
Issue
19
DOI of Original Publication
10.1063/1.3425879
Date of Submission
October 2015
Abstract
First principles studies on the ground statestructure, binding energy, spin multiplicity, and the noncollinearity of local spin moments in Fen and Fen− clusters and their oxides, viz., FenO2and FenO2− have been carried out within a density functional formalism. The ground states of Fen and Fen− clusters have collinear spins with a magnetic moment of around 3.0 μB per atom. The O2 molecule is found to be dissociatively absorbed and its most significant effect on spin occurs in Fe2, where Fe2O2 and Fe2O2− show antiferromagnetic and noncollinear spin arrangements, respectively. The calculated adiabatic electron affinity and the vertical transitions from the anion to the neutral species are found to be in good agreement with the available negative ion photodetachment spectra, providing support to the calculated ground states including the noncollinear ones.
Rights
Roy, D. R., Robles, R., Khanna, S. N. Magnetic moment and local moment alignment in anionic and/or oxidized Fen clusters. The Journal of Chemical Physics 132, 194305 (2010). Copyright © 2010 AIP Publishing LLC.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.3425879