Ligand-Induced Cuboctahedral versus Icosahedral Core Isomerism within Eight-Electron Heterocyclic-Carbene-Protected Gold Nanoclusters

dc.contributor.author	Wei, Jianyu
dc.contributor.author	Kahlal, Samia
dc.contributor.author	Halet, Jean-Francois
dc.contributor.author	Munoz-Castro, Alvaro
dc.contributor.author	Saillard, Jean-Yves
dc.date.accessioned	2024-04-10T05:52:01Z
dc.date.available	2024-04-10T05:52:01Z
dc.date.issued	2022
dc.identifier	10.1021/acs.inorgchem.2c01022
dc.identifier.issn	00201669
dc.identifier.uri	https://hdl.handle.net/20.500.12728/10836
dc.description.abstract	The controlled structural modification of ligand-protected gold clusters is evaluated by a proper variation of the size and shape of N-heterocyclic carbene (NHC) ligands. Density functional theory calculations show that the Au13core of [Au13(NHC)8Br4]+can be shaped into an icosahedron and/or a so far unexpected cuboctahedron depending on the sterical effect inferred by the NHC ligand side arms. As a result, the cluster properties can be modified, encouraging further exploration on controlled core isomerization in ligated gold cluster chemistry. © 2022 American Chemical Society. All rights reserved.	es_ES
dc.description.sponsorship	Fondo Nacional de Desarrollo Científico y Tecnológico, FONDECYT, (1221676); China Scholarship Council, CSC	es_ES
dc.language.iso	en	es_ES
dc.publisher	American Chemical Society	es_ES
dc.title	Ligand-Induced Cuboctahedral versus Icosahedral Core Isomerism within Eight-Electron Heterocyclic-Carbene-Protected Gold Nanoclusters	es_ES
dc.type	Article	es_ES

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