Issue 37, 2021

Unprecedented neptunyl(v) cation-directed structural variations in Np2Ox compounds

Abstract

Studies on transuranic oxides provide a particularly valuable insight into chemical bonding in actinide compounds, in which subtle differences between metal ions and oxygen atoms are of fundamental importance for the stability of these compounds as well as their existence. In the case of neptunium, it is still mainly limited to specific Np oxide compounds without periodicity in the formation of stable structures or different oxidation states. Here, we report a systematic global minimum search of Np2Ox (x = 1–7) clusters and the computational study of their electronic structures and chemical bonding. These studies suggest that Np(V) ion could play the structure-directing role, and thus the mixed-valent Np(III/V) in Np2O4 is predicted accessible. In comparison with lower oxidation state Np analogues, significant 5f-orbital covalent interactions with Np(V)[double bond, length as m-dash]O bonding are observed, which shows that these model neptunium oxides can provide new understandings into the behavior of 5f-electrons in chemical bonding and structural design.

Graphical abstract: Unprecedented neptunyl(v) cation-directed structural variations in Np2Ox compounds

Supplementary files

Article information

Article type
Communication
Submitted
27 may 2021
Accepted
28 avq 2021
First published
30 avq 2021

Nanoscale, 2021,13, 15590-15597

Unprecedented neptunyl(V) cation-directed structural variations in Np2Ox compounds

Z. Xu, W. Zhang, P. Zhang and S. Hu, Nanoscale, 2021, 13, 15590 DOI: 10.1039/D1NR03408A

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