TY - JOUR
T1 - Growth behavior and magnetic properties of spherical uranium oxide nanoclusters
AU - Ma, Li
AU - Ray, Asok K.
PY - 2013/2
Y1 - 2013/2
N2 - 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.
AB - 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.
KW - Growth behavior
KW - Magnetism
KW - Nanoclusters
KW - Uranium oxide
UR - http://www.scopus.com/inward/record.url?scp=84876525693&partnerID=8YFLogxK
U2 - 10.1166/jctn.2013.2701
DO - 10.1166/jctn.2013.2701
M3 - Article
VL - 10
SP - 334
EP - 340
JO - Journal of Computational and Theoretical Nanoscience
JF - Journal of Computational and Theoretical Nanoscience
SN - 1546-1955
IS - 2
ER -