Relativistic density functional theory modeling of plutonium and americium higher oxide moleculesстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 27 марта 2015 г.
Аннотация:The results of electronic structure modeling of plutonium and americium higher oxide molecules (actinide oxida-tion 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), PuAmOn, n = 6 - 8 are determined. In all cases, molecular geometries of americium and mixed plutonium–americium oxides are similar to those of corresponding plutonium compounds, though chemical bonding in americium oxides is markedly weaker. High stability of the mixed heptoxide PuAmO7 is noticed; the Pu(VIII) and especially Am(VIII) oxides are expected to be less stable.