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Formation of Pd dimers at regular and defect sites of the MgO(100) surface: Cluster model calculations
- Source :
- Chemical Physics, Chemical Physics, Elsevier, 2004, 309 (1), pp.41. ⟨10.1016/j.chemphys.2004.02.022⟩, Chemical Physics, 2004, 309 (1), pp.41. ⟨10.1016/j.chemphys.2004.02.022⟩
- Publication Year :
- 2004
- Publisher :
- HAL CCSD, 2004.
-
Abstract
- The formation of Pd dimers on the surface of MgO has been studied by means of density functional theory (DFT) cluster model calculations. The following surface sites have been considered: regular five-coordinated anions at the (100) terraces, monoatomic steps, OH groups, and neutral vacancies (F centers). We discuss the energy balance of forming a dimer at a given site with respect to two isolated Pd atoms, one adsorbed at the defect and one on a regular terrace site. We found that all the defects considered lead to an energy gain when the dimer is formed, suggesting that they can be involved in nucleation and growth processes of metal clusters on the MgO surface. The dimerization energy is moderate for steps (approximate to0.8 eV), large for OH groups (approximate to1.3 eV) and rather small (
- Subjects :
- Surface (mathematics)
Monatomic gas
Dimer
supported clusters, DFT calculations
Nucleation
Energy balance
General Physics and Astronomy
02 engineering and technology
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
0104 chemical sciences
chemistry.chemical_compound
Crystallography
Adsorption
chemistry
Cluster (physics)
Density functional theory
Physical and Theoretical Chemistry
Atomic physics
0210 nano-technology
Subjects
Details
- Language :
- English
- ISSN :
- 03010104
- Database :
- OpenAIRE
- Journal :
- Chemical Physics, Chemical Physics, Elsevier, 2004, 309 (1), pp.41. ⟨10.1016/j.chemphys.2004.02.022⟩, Chemical Physics, 2004, 309 (1), pp.41. ⟨10.1016/j.chemphys.2004.02.022⟩
- Accession number :
- edsair.doi.dedup.....7c6b4f9b60c909bb2b8c3e2b8619fe1b