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| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2506.15144 |
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| _version_ | 1866911011583295488 |
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| author | Mandal, Shyama Charan Abild-Pedersen, Frank |
| author_facet | Mandal, Shyama Charan Abild-Pedersen, Frank |
| contents | Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of metal-based systems across a wide range of configurations. Our model has been tested against Density Functional Theory (DFT) calculations for late transition metals. This method enables on-the-fly surface energy predictions and allows for the Wulff construction of metal particles for a random number of elemental atoms and without the need for DFT calculations. By making a division between atoms in the different layers of the model system we can considerably improve the accuracy of the model, suggesting a dissimilarity between the electronic structure due to an alternating compression and expansion of atomic layers in the near-surface region. We find that our model accurately and effectively provides valuable insights into the distribution and stability of nanoparticle surfaces. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_15144 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A Coordination-Based Model for the Prediction of Surface Energies and the Shape of Metal Particles Mandal, Shyama Charan Abild-Pedersen, Frank Materials Science Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of metal-based systems across a wide range of configurations. Our model has been tested against Density Functional Theory (DFT) calculations for late transition metals. This method enables on-the-fly surface energy predictions and allows for the Wulff construction of metal particles for a random number of elemental atoms and without the need for DFT calculations. By making a division between atoms in the different layers of the model system we can considerably improve the accuracy of the model, suggesting a dissimilarity between the electronic structure due to an alternating compression and expansion of atomic layers in the near-surface region. We find that our model accurately and effectively provides valuable insights into the distribution and stability of nanoparticle surfaces. |
| title | A Coordination-Based Model for the Prediction of Surface Energies and the Shape of Metal Particles |
| topic | Materials Science |
| url | https://arxiv.org/abs/2506.15144 |