Adsorption and growth of palladium clusters on graphdiyne
| Autor: | Abdolvahab Seif, Alejandra Granja-DelRío, Khaled Azizi, María J. López, Julio A. Alonso |
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| Rok vydání: | 2017 |
| Předmět: |
Nanostructure
General Physics and Astronomy chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Formalism (philosophy of mathematics) Adsorption chemistry palladium doping Chemical physics Cluster (physics) Physical and Theoretical Chemistry Atomic physics 0210 nano-technology graphdiyne Palladium |
| Zdroj: | UVaDOC. Repositorio Documental de la Universidad de Valladolid instname |
| ISSN: | 1463-9084 |
| Popis: | The density functional formalism has been used to investigate the stability and the properties of small palladium clusters supported on graphdiyne layers. The large triangular holes existing on the graphdiyne structure provide efficient sites to hold the clusters at small distances from the plane of the graphdiyne layer. The cluster adsorption energies, between 3 and 4 eV, are large enough to maintain the clusters tightly bound to the triangular holes. The competition between dispersion of Pd atoms on graphdiyne and growth of Pd clusters in the triangular holes of the layer is also discussed. In addition, the triangular holes can be simultaneously decorated with clusters on both sides. This indicates that palladium clusters could be used to build nanostructures formed by stacked graphdiyne layers with tailored interlayer distances controlled by the size of the clusters. The size of the clusters also controls the electronic HOMO–LUMO gap of the material. 2018-07-06 This work was supported by MINECO of Spain (Grant MAT2014- 54378-R) Junta de Castilla y León (Grant VA050U14) |
| Databáze: | OpenAIRE |
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