Evaluation 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

Muñoz-Castro A.; Bruce King R.

dc.contributor.author	Muñoz-Castro A.
dc.contributor.author	Bruce King R.
dc.date.accessioned	2020-09-02T22:24:09Z
dc.date.available	2020-09-02T22:24:09Z
dc.date.issued	2017
dc.identifier	10.1002/jcc.24518
dc.identifier.citation	38, 1, 44-50
dc.identifier.issn	01928651
dc.identifier.uri	https://hdl.handle.net/20.500.12728/5520
dc.description	The 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.iso	en
dc.publisher	John Wiley and Sons Inc.
dc.subject	actinides
dc.subject	bonding
dc.subject	endohedral
dc.subject	thorium
dc.subject	Actinides
dc.subject	Bonding
dc.subject	Chemical bonds
dc.subject	Electron affinity
dc.subject	Fullerenes
dc.subject	Thorium
dc.subject	Uranium
dc.subject	Actinide elements
dc.subject	Block character
dc.subject	Bonding situation
dc.subject	DFT calculation
dc.subject	Endohedral fullerene
dc.subject	Endohedrals
dc.subject	Molecular properties
dc.subject	Uranium atom
dc.subject	Optical properties
dc.title	Evaluation 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.type	Article

Ficheros en el ítem

Nombre:: item_2-s2.0-84995701671.pdf
Tamaño:: 2.681Kb
Formato:: PDF

Ver/

Este ítem aparece en la(s) siguiente(s) colección(ones)

Artículos científicos

Mostrar el registro sencillo del ítem

Repositorio Académico

Evaluation 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

Ficheros en el ítem

Este ítem aparece en la(s) siguiente(s) colección(ones)

Ítems relacionados

On the formation of smaller p-block endohedral fullerenes: Bonding analysis in the E@C20 (E = Si, Ge, Sn, Pb) series from relativistic DFT calculations (2020) ﻿

A superatomic molecule under the spin-orbit coupling: Insights from the electronic properties in the thiolate-protected Au38(SR)24 cluster (2020) ﻿

Symmetry lowering by cage doping in spherical superatoms: Evaluation of electronic and optical properties of 18-electron W@Au 12 Pt n (n = 0-4) superatomic clusters from relativistic DFT calculations (2020) ﻿

On the formation of smaller p-block endohedral fullerenes: Bonding analysis in the E@C20 (E = Si, Ge, Sn, Pb) series from relativistic DFT calculations (2020)

A superatomic molecule under the spin-orbit coupling: Insights from the electronic properties in the thiolate-protected Au38(SR)24 cluster (2020)

Symmetry lowering by cage doping in spherical superatoms: Evaluation of electronic and optical properties of 18-electron W@Au 12 Pt n (n = 0-4) superatomic clusters from relativistic DFT calculations (2020)