Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles
Metal nanoparticles (NPs) are ubiquitous in many fields, from nanotechnology to heterogeneous catalysis, with properties differing from those of single-crystal surfaces and bulks. A key aspect is the size-dependent evolution of NP properties toward the bulk limit, including the adoption of different...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-12-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/1/17 |
| _version_ | 1797498111885574144 |
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| author | Lorena Vega Francesc Viñes Konstantin M. Neyman |
| author_facet | Lorena Vega Francesc Viñes Konstantin M. Neyman |
| author_sort | Lorena Vega |
| collection | DOAJ |
| description | Metal nanoparticles (NPs) are ubiquitous in many fields, from nanotechnology to heterogeneous catalysis, with properties differing from those of single-crystal surfaces and bulks. A key aspect is the size-dependent evolution of NP properties toward the bulk limit, including the adoption of different NP shapes, which may bias the NP stability based on the NP size. Herein, the stability of different Pd<i><sub>n</sub></i> NPs (<i>n</i> = 10–1504 atoms) considering a myriad of shapes is investigated by first-principles energy optimisation, leading to the determination that icosahedron shapes are the most stable up to a size of ca. 4 nm. In NPs larger than that size, truncated octahedron shapes become more stable, yet a presence of larger {001} facets than the Wulff construction is forecasted due to their increased stability, compared with (001) single-crystal surfaces, and the lower stability of {111} facets, compared with (111) single-crystal surfaces. The NP cohesive energy breakdown in terms of coordination numbers is found to be an excellent quantitative tool of the stability assessment, with mean absolute errors of solely 0.01 eV·atom<sup>−1</sup>, while a geometry breakdown allows only for a qualitative stability screening. |
| first_indexed | 2024-03-10T03:28:49Z |
| format | Article |
| id | doaj.art-404255a46f764351a609a77449a81290 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-10T03:28:49Z |
| publishDate | 2021-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-404255a46f764351a609a77449a812902023-11-23T12:00:18ZengMDPI AGNanomaterials2079-49912021-12-011211710.3390/nano12010017Unravelling Morphological and Topological Energy Contributions of Metal NanoparticlesLorena Vega0Francesc Viñes1Konstantin M. Neyman2Departament de Ciència de Materials i Química Física, Universitat de Barcelona, c/Martí i Franquès 1-11, 08028 Barcelona, SpainDepartament de Ciència de Materials i Química Física, Universitat de Barcelona, c/Martí i Franquès 1-11, 08028 Barcelona, SpainDepartament de Ciència de Materials i Química Física, Universitat de Barcelona, c/Martí i Franquès 1-11, 08028 Barcelona, SpainMetal nanoparticles (NPs) are ubiquitous in many fields, from nanotechnology to heterogeneous catalysis, with properties differing from those of single-crystal surfaces and bulks. A key aspect is the size-dependent evolution of NP properties toward the bulk limit, including the adoption of different NP shapes, which may bias the NP stability based on the NP size. Herein, the stability of different Pd<i><sub>n</sub></i> NPs (<i>n</i> = 10–1504 atoms) considering a myriad of shapes is investigated by first-principles energy optimisation, leading to the determination that icosahedron shapes are the most stable up to a size of ca. 4 nm. In NPs larger than that size, truncated octahedron shapes become more stable, yet a presence of larger {001} facets than the Wulff construction is forecasted due to their increased stability, compared with (001) single-crystal surfaces, and the lower stability of {111} facets, compared with (111) single-crystal surfaces. The NP cohesive energy breakdown in terms of coordination numbers is found to be an excellent quantitative tool of the stability assessment, with mean absolute errors of solely 0.01 eV·atom<sup>−1</sup>, while a geometry breakdown allows only for a qualitative stability screening.https://www.mdpi.com/2079-4991/12/1/17cohesive energydensity functional calculationsmetal nanoparticlessize and shape dependencemultilinear regressionWulff structures |
| spellingShingle | Lorena Vega Francesc Viñes Konstantin M. Neyman Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles Nanomaterials cohesive energy density functional calculations metal nanoparticles size and shape dependence multilinear regression Wulff structures |
| title | Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles |
| title_full | Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles |
| title_fullStr | Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles |
| title_full_unstemmed | Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles |
| title_short | Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles |
| title_sort | unravelling morphological and topological energy contributions of metal nanoparticles |
| topic | cohesive energy density functional calculations metal nanoparticles size and shape dependence multilinear regression Wulff structures |
| url | https://www.mdpi.com/2079-4991/12/1/17 |
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