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• W2060604738 startingPage "3450" @default.
• W2060604738 abstract "The knowledge of chemical bonding for actinide fluoride compounds is essential to understand and predict the physical and chemical behaviour of actinide elements in fluoride molten salt. In this work, the bonding nature of actinide tetrafluorides AnF4 (An = Th−Cm) is investigated by using scalar relativistic density functional theory. Bond order analyses show relatively stronger An–F bonds for An = U−Np and weaker ones for An = Th, Am, and Cm. Despite the dominant ionic character of An–F bonds, a considerable covalent interaction is indicated by the overlap integral value of F 2p and actinide 5f, 6d orbitals. Both natural population analyses and electron density analyses show that An–F covalency rises initially before reducing in the latter systems with the maximum at Np and Pu and the obviously strong ionic bonding character in An = Th, Am, and Cm. Compared to AnCp4 (Cp = η5–C5H5) reported in the literature, our study on AnF4 suggests a much more prominent actinide–ligand covalent interaction. And the roles of orbital overlap and near-degeneracy in driving covalency are discussed." @default.
• W2060604738 created "2016-06-24" @default.
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• W2060604738 date "2015-04-21" @default.
• W2060604738 modified "2023-10-14" @default.
• W2060604738 title "Bonding nature of the actinide tetrafluorides AnF₄(An = Th−Cm)" @default.
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• W2060604738 doi "https://doi.org/10.1080/00268976.2015.1036144" @default.
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