dc.contributor.author
Garay-Ruiz, Diego
dc.contributor.author
Buils, Jordi
dc.contributor.author
Bandeira, Nuno A. G.
dc.contributor.author
Floquet, Sebastien
dc.contributor.author
Cadot, Emmanuel
dc.contributor.author
Bo, Carles
dc.date.accessioned
2025-02-24T11:11:48Z
dc.date.available
2026-01-30T23:45:11Z
dc.date.issued
2025-01-30
dc.identifier.uri
http://hdl.handle.net/2072/481574
dc.description.abstract
The cubic-shaped polyoxothiomolybdate
[
M
o
84
O
188
S
48
(
A
c
O
)
24
]
40
−
first reported by Cadot and collaborators has been characterized by DFT methods for the first time, elucidating its electronic structure by means of the analysis of the density of states as well as its frontier molecular orbitals. Moreover, the electron density of this complex molecular oxo-cluster has been studied through QTAIM analysis, focusing on the characteristic Mo(V)–Mo(V) bonding pattern appearing at the corner subunits of the nanocapsule.
ca
dc.format.extent
10 p.
ca
dc.publisher
ACS Publications
ca
dc.rights
Attribution 4.0 International
*
dc.rights.uri
http://creativecommons.org/licenses/by/4.0/
*
dc.source
RECERCAT (Dipòsit de la Recerca de Catalunya)
dc.subject.other
Química
ca
dc.title
Thinking about the Box: Exploring the Electronic Structure of a Cuboidal-Shaped Mo84 Anionic Nanocapsule
ca
dc.type
info:eu-repo/semantics/article
ca
dc.description.version
info:eu-repo/semantics/acceptedVersion
ca
dc.identifier.doi
https://doi.org/10.1021/acs.inorgchem.4c04497
ca
dc.rights.accessLevel
info:eu-repo/semantics/openAccess
