Document Type
Article
Original Publication Date
2005
Journal/Book/Conference Title
Physical Review B
Volume
72
Issue
16
DOI of Original Publication
10.1103/PhysRevB.72.165411
Date of Submission
May 2015
Abstract
It is shown that the transition from an elementary FeO molecule to the bulk rock-salt FeO proceeds via hollow rings, towers, and drums. Our first-principles electronic structure calculations carried out within a gradient-corrected density functional framework show that small FenOn (n=2,3,4,5) clusters form single, highly stable rings. Starting at Fe6O6, these elementary rings begin to assemble into nano columnar structures to form stable Fe6O6, Fe7O7, Fe8O8, Fe9O9, Fe10O10, and Fe12O12 towers. The rings and the empty towers can be further stabilized by capping O atoms at the ends, leading to FenOn+1 and FenOn+2 sequences. The theoretical results provide insight into the progression of mass intensities in the experimental mass spectra and account for the observed peaks in the negative ion photodetachment spectra of iron oxide clusters.
Rights
Jones, N.O., Reddy, B.V., Rasouli, F., et al. Structural growth in iron oxide clusters: Rings, towers, and hollow drums. Physical Review B, 72, 165411 (2005). Copyright © 2005 American Physical Society.
Is Part Of
VCU Physics Publications
Comments
Originally published by the American Physical Society at: http://dx.doi.org/10.1103/PhysRevB.72.165411