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Article

Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials

1
Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 275, Santiago PO 8370146, Chile
2
Departamento de Química, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Ñuñoa, Santiago PO 7800003, Chile
*
Authors to whom correspondence should be addressed.
Nanomaterials 2020, 10(6), 1237; https://doi.org/10.3390/nano10061237
Received: 10 May 2020 / Revised: 16 June 2020 / Accepted: 20 June 2020 / Published: 25 June 2020
(This article belongs to the Section Synthesis, Interfaces and Nanostructures)
Nowadays, 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. View Full-Text
Keywords: supramolecular chemistry; noncovalent Interaction; gold; chalcogenides supramolecular chemistry; noncovalent Interaction; gold; chalcogenides
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MDPI and ACS Style

Miranda-Rojas, S.; Mendizabal, F. Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials. Nanomaterials 2020, 10, 1237. https://doi.org/10.3390/nano10061237

AMA Style

Miranda-Rojas S, Mendizabal F. Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials. Nanomaterials. 2020; 10(6):1237. https://doi.org/10.3390/nano10061237

Chicago/Turabian Style

Miranda-Rojas, Sebastián, and Fernando Mendizabal. 2020. "Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials" Nanomaterials 10, no. 6: 1237. https://doi.org/10.3390/nano10061237

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