dc.creatorMiranda Rojas, Sebastián
dc.creatorMendizábal Emaldia, Fernando
dc.date.accessioned2020-10-07T03:08:42Z
dc.date.available2020-10-07T03:08:42Z
dc.date.created2020-10-07T03:08:42Z
dc.date.issued2020
dc.identifierNanomaterials 2020, 10, 1237
dc.identifier10.3390/nano10061237
dc.identifierhttps://repositorio.uchile.cl/handle/2250/177032
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 (Au-42) 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 inmetaposition leads to better control of the interaction strength than theorthosubstitution due to the steric and inductive effects involved when functionalized in this position.
dc.languageen
dc.publisherMDPI
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
dc.sourceNanomaterials
dc.subjectSupramolecular chemistry
dc.subjectNoncovalent Interaction
dc.subjectGold
dc.subjectChalcogenides
dc.titleExploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials
dc.typeArtículo de revista


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