TUTCRIS - Tampereen teknillinen yliopisto

TUTCRIS

Growth behavior and magnetic properties of spherical uranium oxide nanoclusters

Tutkimustuotosvertaisarvioitu

Yksityiskohdat

AlkuperäiskieliEnglanti
Sivut334-340
Sivumäärä7
JulkaisuJournal of Computational and Theoretical Nanoscience
Vuosikerta10
Numero2
DOI - pysyväislinkit
TilaJulkaistu - helmikuuta 2013
OKM-julkaisutyyppiA1 Alkuperäisartikkeli

Tiivistelmä

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.