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Updated: May 9, 2026

Speciation and Bioavailability Measurements of Environmental Plutonium Using Diffusion in Thin Films
Published on: November 9, 2015
Relativistic density functional theory modeling of plutonium and americium higher oxide molecules
Andréi Zaitsevskii1, Nikolai S Mosyagin, Anatoly V Titov
1NRC Kurchatov Institute, 1 Kurchatov sq., Moscow 123182, Russia. azaitsevskii@pnpi.spb.ru
Abstract:
The results of electronic structure modeling of plutonium and americium higher oxide molecules (actinide oxidation states VI through VIII) by two-component relativistic density functional theory are presented. Ground-state equilibrium molecular structures, main features of charge distributions, and energetics of AnO3, AnO4, An2On (An=Pu, Am), and PuAmOn, n = 6-8, are determined. In all cases, molecular geometries of americium and mixed plutonium-americium oxides are similar to those of the corresponding plutonium compounds, though chemical bonding in americium oxides is markedly weaker. Relatively high stability of the mixed heptoxide PuAmO7 is noticed; the Pu(VIII) and especially Am(VIII) oxides are expected to be unstable.
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