First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal Nanoclusters
The cohesive energy of transition-metal nanoparticles is crucial to understanding their stability and fundamental properties, which are essential for developing new technologies and applications in fields such as catalysis, electronics, energy storage, and biomedical engineering. In this study, we s...
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| Format: | Article |
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MDPI AG
2023-08-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/16/2356 |
| _version_ | 1797583638898933760 |
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| author | Amogh Vig Ethan Doan Kesong Yang |
| author_facet | Amogh Vig Ethan Doan Kesong Yang |
| author_sort | Amogh Vig |
| collection | DOAJ |
| description | The cohesive energy of transition-metal nanoparticles is crucial to understanding their stability and fundamental properties, which are essential for developing new technologies and applications in fields such as catalysis, electronics, energy storage, and biomedical engineering. In this study, we systematically investigate the size-dependent cohesive energies of all the 3<i>d</i>, 4<i>d</i>, and 5<i>d</i> transition-metal nanoclusters (small nanoparticles) based on a plane-wave-based method within general gradient approximation using first-principles density functional theory calculations. Our results show that the cohesive energies of nanoclusters decrease with decreasing size due to the increased surface-to-volume ratio and quantum confinement effects. A comparison of nanoclusters with different geometries reveals that the cohesive energy decreases as the number of nanocluster layers decreases. Notably, monolayer nanoclusters exhibit the lowest cohesive energies. We also find that the size-dependent cohesive energy trends are different for different transition metals, with some metals exhibiting stronger size effects than others. Our findings provide insights into the fundamental properties of transition-metal nanoclusters and have potential implications for their applications in various fields, such as catalysis, electronics, and biomedical engineering. |
| first_indexed | 2024-03-10T23:40:44Z |
| format | Article |
| id | doaj.art-a3ee478de0804c40846304b7f8bfae12 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-10T23:40:44Z |
| publishDate | 2023-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-a3ee478de0804c40846304b7f8bfae122023-11-19T02:27:56ZengMDPI AGNanomaterials2079-49912023-08-011316235610.3390/nano13162356First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal NanoclustersAmogh Vig0Ethan Doan1Kesong Yang2Department of Nano and Chemical Engineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, CA 92093-0448, USADepartment of Nano and Chemical Engineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, CA 92093-0448, USADepartment of Nano and Chemical Engineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, CA 92093-0448, USAThe cohesive energy of transition-metal nanoparticles is crucial to understanding their stability and fundamental properties, which are essential for developing new technologies and applications in fields such as catalysis, electronics, energy storage, and biomedical engineering. In this study, we systematically investigate the size-dependent cohesive energies of all the 3<i>d</i>, 4<i>d</i>, and 5<i>d</i> transition-metal nanoclusters (small nanoparticles) based on a plane-wave-based method within general gradient approximation using first-principles density functional theory calculations. Our results show that the cohesive energies of nanoclusters decrease with decreasing size due to the increased surface-to-volume ratio and quantum confinement effects. A comparison of nanoclusters with different geometries reveals that the cohesive energy decreases as the number of nanocluster layers decreases. Notably, monolayer nanoclusters exhibit the lowest cohesive energies. We also find that the size-dependent cohesive energy trends are different for different transition metals, with some metals exhibiting stronger size effects than others. Our findings provide insights into the fundamental properties of transition-metal nanoclusters and have potential implications for their applications in various fields, such as catalysis, electronics, and biomedical engineering.https://www.mdpi.com/2079-4991/13/16/2356nanoclustercohesive energytransition-metalDFTfirst-principles |
| spellingShingle | Amogh Vig Ethan Doan Kesong Yang First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal Nanoclusters Nanomaterials nanocluster cohesive energy transition-metal DFT first-principles |
| title | First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal Nanoclusters |
| title_full | First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal Nanoclusters |
| title_fullStr | First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal Nanoclusters |
| title_full_unstemmed | First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal Nanoclusters |
| title_short | First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal Nanoclusters |
| title_sort | first principles investigation of size effects on cohesive energies of transition metal nanoclusters |
| topic | nanocluster cohesive energy transition-metal DFT first-principles |
| url | https://www.mdpi.com/2079-4991/13/16/2356 |
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