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<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>n</mi></msub></semantics></math>...
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MDPI AG
2023-04-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/7/3266 |
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| author | Shivangi Garg Navjot Kaur Neetu Goel Mohammad Molayem Valeri G. Grigoryan Michael Springborg |
| author_facet | Shivangi Garg Navjot Kaur Neetu Goel Mohammad Molayem Valeri G. Grigoryan Michael Springborg |
| author_sort | Shivangi Garg |
| collection | DOAJ |
| description | The structural and energetic properties of small silver clusters Ag<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>n</mi></msub></semantics></math></inline-formula> with <i>n</i> = 2–100 atoms are reported. For <i>n</i> = 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 <i>n</i> = 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 <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>n</mi><mo>></mo><mn>80</mn></mrow></semantics></math></inline-formula>. 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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| language | English |
| last_indexed | 2024-03-11T05:29:13Z |
| publishDate | 2023-04-01 |
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| series | Molecules |
| spelling | doaj.art-ddf6bdd5e9674e7b9e642c8a2c4fb2292023-11-17T17:16:00ZengMDPI AGMolecules1420-30492023-04-01287326610.3390/molecules28073266Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional CalculationsShivangi Garg0Navjot Kaur1Neetu Goel2Mohammad Molayem3Valeri G. Grigoryan4Michael Springborg5Theoretical and Computational Chemistry Group, Department of Chemistry, Centre of Advanced Studies in Chemistry, Panjab University, Chandigarh 160014, IndiaDepartment of Chemistry, Faculty of Science, SGT University, Gurugram 122505, IndiaTheoretical and Computational Chemistry Group, Department of Chemistry, Centre of Advanced Studies in Chemistry, Panjab University, Chandigarh 160014, IndiaPhysical and Theoretical Chemistry, Department of Chemistry, University of Saarland, 66123 Saarbrücken, GermanyPhysical and Theoretical Chemistry, Department of Chemistry, University of Saarland, 66123 Saarbrücken, GermanyLaboratory of Theoretical Chemistry, Department of Chemistry, Namur Institute of Structured Matter (NISM), University of Namur, Rue de Bruxelles 61, 5000 Namur, BelgiumThe structural and energetic properties of small silver clusters Ag<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>n</mi></msub></semantics></math></inline-formula> with <i>n</i> = 2–100 atoms are reported. For <i>n</i> = 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 <i>n</i> = 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 <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>n</mi><mo>></mo><mn>80</mn></mrow></semantics></math></inline-formula>. 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.https://www.mdpi.com/1420-3049/28/7/3266Ag clustersstructuresenergetic propertieselectronic propertiesstabilityreactivity |
| spellingShingle | Shivangi Garg Navjot Kaur Neetu Goel Mohammad Molayem Valeri G. Grigoryan Michael Springborg Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations Molecules Ag clusters structures energetic properties electronic properties stability reactivity |
| 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 | Ag clusters structures energetic properties electronic properties stability reactivity |
| url | https://www.mdpi.com/1420-3049/28/7/3266 |
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