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Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations

The structural and energetic properties of small silver clusters Ag [Formula: see text] with n = 2–100 atoms are reported. For n = 2–100 the embedded atom model for the calculation of the total energy of a given structure in combination with the basin-hopping search strategy for an unbiased structur...

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Autores principales: Garg, Shivangi, Kaur, Navjot, Goel, Neetu, Molayem, Mohammad, Grigoryan, Valeri G., Springborg, Michael
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10096883/
https://www.ncbi.nlm.nih.gov/pubmed/37050029
http://dx.doi.org/10.3390/molecules28073266
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author Garg, Shivangi
Kaur, Navjot
Goel, Neetu
Molayem, Mohammad
Grigoryan, Valeri G.
Springborg, Michael
author_facet Garg, Shivangi
Kaur, Navjot
Goel, Neetu
Molayem, Mohammad
Grigoryan, Valeri G.
Springborg, Michael
author_sort Garg, Shivangi
collection PubMed
description The structural and energetic properties of small silver clusters Ag [Formula: see text] with n = 2–100 atoms are reported. For n = 2–100 the embedded atom model for the calculation of the total energy of a given structure in combination with the basin-hopping search strategy for an unbiased structure optimization has been used to identify the energies and structures of the three energetically lowest-lying isomers. These optimized structures for n = 2–11 were subsequently studied further through density-functional-theory calculations. These calculations provide additional information on the electronic properties of the clusters that is lacking in the embedded-atom calculations. Thereby, also quantities related to the catalytic performance of the clusters are studied. The calculated properties in comparison to other available theoretical and experimental data show a good agreement. Previously unidentified magic (i.e., particularly stable) clusters have been found for [Formula: see text]. In order to obtain a more detailed understanding of the structural properties of the clusters, various descriptors are used. Thereby, the silver clusters are compared to other noble metals and show some similarities to both copper and nickel systems, and also growth patterns have been identified. All vibrational frequencies of all the clusters have been calculated for the first time, and here we focus on the highest and lowest frequencies. Structural effects on the calculated frequencies were considered.
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spelling pubmed-100968832023-04-13 Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations Garg, Shivangi Kaur, Navjot Goel, Neetu Molayem, Mohammad Grigoryan, Valeri G. Springborg, Michael Molecules Article The structural and energetic properties of small silver clusters Ag [Formula: see text] with n = 2–100 atoms are reported. For n = 2–100 the embedded atom model for the calculation of the total energy of a given structure in combination with the basin-hopping search strategy for an unbiased structure optimization has been used to identify the energies and structures of the three energetically lowest-lying isomers. These optimized structures for n = 2–11 were subsequently studied further through density-functional-theory calculations. These calculations provide additional information on the electronic properties of the clusters that is lacking in the embedded-atom calculations. Thereby, also quantities related to the catalytic performance of the clusters are studied. The calculated properties in comparison to other available theoretical and experimental data show a good agreement. Previously unidentified magic (i.e., particularly stable) clusters have been found for [Formula: see text]. In order to obtain a more detailed understanding of the structural properties of the clusters, various descriptors are used. Thereby, the silver clusters are compared to other noble metals and show some similarities to both copper and nickel systems, and also growth patterns have been identified. All vibrational frequencies of all the clusters have been calculated for the first time, and here we focus on the highest and lowest frequencies. Structural effects on the calculated frequencies were considered. MDPI 2023-04-06 /pmc/articles/PMC10096883/ /pubmed/37050029 http://dx.doi.org/10.3390/molecules28073266 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Garg, Shivangi
Kaur, Navjot
Goel, Neetu
Molayem, Mohammad
Grigoryan, Valeri G.
Springborg, Michael
Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations
title Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations
title_full Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations
title_fullStr Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations
title_full_unstemmed Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations
title_short Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations
title_sort properties of naked silver clusters with up to 100 atoms as found with embedded-atom and density-functional calculations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10096883/
https://www.ncbi.nlm.nih.gov/pubmed/37050029
http://dx.doi.org/10.3390/molecules28073266
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