Growth behavior and magnetic properties of spherical uranium oxide nanoclusters
Research output: Contribution to journal › Article › Scientific › peer-review
|Number of pages||7|
|Journal||Journal of Computational and Theoretical Nanoscience|
|Publication status||Published - Feb 2013|
|Publication type||A1 Journal article-refereed|
The growth behavior and magnetic properties of spherical uranium oxide nanoclusters have been investigated using the generalized gradient approximation (GGA) to density functional theory (DFT). The geometries of UnO m clusters remain the Oh symmetry after DFT relaxation. The largest binding energy corresponds to the cluster with the smallest deviation from the bulk (UO2) ratio. The electronic structures and magnetic properties of these nanoclusters are presented. We find the chemical bonding between the U and O atoms has a significant ionic character. The reduction of magnetism in the inner positions can be understood by the charge transfer and the hybridization between U atoms and the neighboring O atoms.