Clusters of Oxygen Interstitials in UO2+x and α‑U4O9: Structure and Arrangements

• Published in: Inorganic chemistry Vol. 58; no. 19; pp. 12678 - 12688
• Main Authors: Soulié, Aurélien, Baldinozzi, Gianguido, Garrido, Frédérico, Crocombette, Jean-Paul
• Format: Journal Article
• Language: English
• Published: American Chemical Society 07.10.2019

We use the Second Moment Tight Binding with charge eQuilibration (SMTB-Q) advanced empirical potential to study clusters of oxygen interstitials in hyperstoichiometric UO2. This potential reproduces the trends obtained from density functional theory calculations. We exhibit a new form of cuboctahedr...