Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials
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-gol...
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-06-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/10/6/1237 |
| _version_ | 1797564122724827136 |
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| author | Sebastián Miranda-Rojas Fernando Mendizabal |
| author_facet | Sebastián Miranda-Rojas Fernando Mendizabal |
| author_sort | Sebastián Miranda-Rojas |
| collection | DOAJ |
| description | 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 (Au<sub>42</sub>) 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 <i>meta</i> position leads to better control of the interaction strength than the <i>ortho</i> substitution due to the steric and inductive effects involved when functionalized in this position. |
| first_indexed | 2024-03-10T18:52:57Z |
| format | Article |
| id | doaj.art-0cf3c8da14ea49f4a71d310934986a71 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-10T18:52:57Z |
| publishDate | 2020-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-0cf3c8da14ea49f4a71d310934986a712023-11-20T04:59:13ZengMDPI AGNanomaterials2079-49912020-06-01106123710.3390/nano10061237Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based NanomaterialsSebastián Miranda-Rojas0Fernando Mendizabal1Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 275, Santiago PO 8370146, ChileDepartamento de Química, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Ñuñoa, Santiago PO 7800003, ChileNowadays, 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<sub>42</sub>) 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 <i>meta</i> position leads to better control of the interaction strength than the <i>ortho</i> substitution due to the steric and inductive effects involved when functionalized in this position.https://www.mdpi.com/2079-4991/10/6/1237supramolecular chemistrynoncovalent Interactiongoldchalcogenides |
| spellingShingle | Sebastián Miranda-Rojas Fernando Mendizabal Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials Nanomaterials supramolecular chemistry noncovalent Interaction gold chalcogenides |
| title | Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials |
| title_full | Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials |
| title_fullStr | Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials |
| title_full_unstemmed | Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials |
| title_short | Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials |
| title_sort | exploration of the interaction strength at the interface of anionic chalcogen anchors and gold 111 based nanomaterials |
| topic | supramolecular chemistry noncovalent Interaction gold chalcogenides |
| url | https://www.mdpi.com/2079-4991/10/6/1237 |
| work_keys_str_mv | AT sebastianmirandarojas explorationoftheinteractionstrengthattheinterfaceofanionicchalcogenanchorsandgold111basednanomaterials AT fernandomendizabal explorationoftheinteractionstrengthattheinterfaceofanionicchalcogenanchorsandgold111basednanomaterials |