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dc.contributor.authorMuñoz-Castro A.
dc.contributor.authorBruce King R.
dc.date.accessioned2020-09-02T22:24:09Z
dc.date.available2020-09-02T22:24:09Z
dc.date.issued2017
dc.identifier10.1002/jcc.24518
dc.identifier.citation38, 1, 44-50
dc.identifier.issn01928651
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5520
dc.descriptionThe experimentally characterized endohedral metallic fullerenes involving the small C28 cage, has shown to be able to encapsulate zirconium, hafnium, and uranium atoms, among other elements. Here, we explore the formation and nature of concentric bonds from purely d- to f-block elements, given by Zr, Hf, and uranium, along a borderline metal between such blocks, thorium. We explore the interplay of d- and f-orbitals in the chemistry of the early actinides, where the features of a d- or f-block metal can be mixed. Our results indicate that the bonding of Th@C28 involves contributions from both d- and f-type bonds, as characteristic of this early actinide element. Even uranium in U@C28, also exhibits a contribution from d-type bonds in addition to its relevant f-block character. Electron affinity and optical properties were evaluated to gain more insights into the variation of these molecular properties in this small endohedral fullerene, along Zr, Hf, Th, and U. The current results, allows to unravel the role of (n − 1)d and (n − 2)f orbitals in confined elements ranging from d- to f-blocks, which can be useful to gain a deeper understanding of the bonding situation in other endohedral species. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectactinides
dc.subjectbonding
dc.subjectendohedral
dc.subjectthorium
dc.subjectActinides
dc.subjectBonding
dc.subjectChemical bonds
dc.subjectElectron affinity
dc.subjectFullerenes
dc.subjectThorium
dc.subjectUranium
dc.subjectActinide elements
dc.subjectBlock character
dc.subjectBonding situation
dc.subjectDFT calculation
dc.subjectEndohedral fullerene
dc.subjectEndohedrals
dc.subjectMolecular properties
dc.subjectUranium atom
dc.subjectOptical properties
dc.titleEvaluation of bonding, electron affinity, and optical properties of M@C28 (M = Zr, Hf, Th, and U): Role of d- and f-orbitals in endohedral fullerenes from relativistic DFT calculations
dc.typeArticle


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