Exploration of the interaction strength at the interface of anionic chalcogen anchors and gold (111)‐based nanomaterials

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dc.contributor.authorMiranda-Rojas, Sebastián
dc.contributor.authorMendizabal, Fernando
dc.date.accessioned2023-11-11T14:08:18Z
dc.date.available2023-11-11T14:08:18Z
dc.date.issued2020-06-20
dc.descriptionIndexación: Scopuses
dc.description.abstractNowadays, the use of sulfur‐based ligands to modify gold‐based materials has become a common trend. Here, we present a theoretical exploration of the modulation of the chalcogenides‐gold interaction strength, using sulfur, selenium, and tellurium as anchor atoms. To characterize the chalcogenide‐gold interaction, we designed a nanocluster of 42 gold atoms (Au42) to model a gold surface (111) and a series of 60 functionalized phenyl‐chalcogenolate ligands to determine the ability of electron‐donor and ‐withdrawing groups to modulate the interaction. The analysis of the interaction was performed by using energy decomposition analysis (EDA), non‐covalent interactions index (NCI), and natural population analysis (NPA) to describe the charge transfer processes and to determine data correlation analyses. The results revealed that the magnitudes of the interaction energies increase following the order S < Se < Te, where this interaction strength can be augmented by electron‐donor groups, under the donor‐acceptor character the chalcogen–gold interaction. We also found that the functionalization in meta position leads to better control of the interaction strength than the ortho substitution due to the steric and inductive effects involved when functionalized in this position.es
dc.identifier.citationNanomaterials Volume 10, Issue 6, Pages 1 - 16 June 2020 Article number 1237es
dc.identifier.doi10.3390/nano10061237en
dc.identifier.issn2079-4991
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/53925
dc.language.isoenes
dc.publisherMDPI AGes
dc.rights.licenseCC BY 4.0 DEED Atribución 4.0 Internacionalen
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.esen
dc.subjectChalcogenideses
dc.subjectGoldes
dc.subjectNoncovalent Interactiones
dc.subjectSupramolecular chemistryes
dc.titleExploration of the interaction strength at the interface of anionic chalcogen anchors and gold (111)‐based nanomaterialses
dc.typeArtículoes
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