Collective Diffusion of Gold Clusters and F-Centers at MgO(100) and CaO(100) Surfaces
Abstract
Few-atom gold clusters get trapped at the F-centers of MgO(100) and CaO(100) surfaces quickly upon deposition due to much stronger binding at the defects compared to the O-5c sites of the ideal terraces. Yet, our density functional theory (DFT) calculations reveal that their mobility is not fully suppressed since the Au dimers and trimers can diffuse at CaO(100) surface together with the F-centers they are bound to, along paths with activation energies not higher than 1.0 eV. The low energy paths are enabled by combined effects of high electron affinity of Au, the modest strength of the bonds within Au clusters, and a favorable topology of the point-defect electronic states along the paths. For other metals, the same diffusion mechanism is less effective than for gold.
Source:
Journal of Physical Chemistry. C, 2014, 118, 49, 28720-28724Funding / projects:
- Electronic, transport and optical properties of nanostructured materials (RS-MESTD-Basic Research (BR or ON)-171033)
- COST Action [CM1104]
DOI: 10.1021/jp509970y
ISSN: 1932-7447
WoS: 000346321700044
Scopus: 2-s2.0-84916620441
Institution/Community
VinčaTY - JOUR AU - Šljivančanin, Željko PY - 2014 UR - https://vinar.vin.bg.ac.rs/handle/123456789/291 AB - Few-atom gold clusters get trapped at the F-centers of MgO(100) and CaO(100) surfaces quickly upon deposition due to much stronger binding at the defects compared to the O-5c sites of the ideal terraces. Yet, our density functional theory (DFT) calculations reveal that their mobility is not fully suppressed since the Au dimers and trimers can diffuse at CaO(100) surface together with the F-centers they are bound to, along paths with activation energies not higher than 1.0 eV. The low energy paths are enabled by combined effects of high electron affinity of Au, the modest strength of the bonds within Au clusters, and a favorable topology of the point-defect electronic states along the paths. For other metals, the same diffusion mechanism is less effective than for gold. T2 - Journal of Physical Chemistry. C T1 - Collective Diffusion of Gold Clusters and F-Centers at MgO(100) and CaO(100) Surfaces VL - 118 IS - 49 SP - 28720 EP - 28724 DO - 10.1021/jp509970y ER -
@article{ author = "Šljivančanin, Željko", year = "2014", abstract = "Few-atom gold clusters get trapped at the F-centers of MgO(100) and CaO(100) surfaces quickly upon deposition due to much stronger binding at the defects compared to the O-5c sites of the ideal terraces. Yet, our density functional theory (DFT) calculations reveal that their mobility is not fully suppressed since the Au dimers and trimers can diffuse at CaO(100) surface together with the F-centers they are bound to, along paths with activation energies not higher than 1.0 eV. The low energy paths are enabled by combined effects of high electron affinity of Au, the modest strength of the bonds within Au clusters, and a favorable topology of the point-defect electronic states along the paths. For other metals, the same diffusion mechanism is less effective than for gold.", journal = "Journal of Physical Chemistry. C", title = "Collective Diffusion of Gold Clusters and F-Centers at MgO(100) and CaO(100) Surfaces", volume = "118", number = "49", pages = "28720-28724", doi = "10.1021/jp509970y" }
Šljivančanin, Ž.. (2014). Collective Diffusion of Gold Clusters and F-Centers at MgO(100) and CaO(100) Surfaces. in Journal of Physical Chemistry. C, 118(49), 28720-28724. https://doi.org/10.1021/jp509970y
Šljivančanin Ž. Collective Diffusion of Gold Clusters and F-Centers at MgO(100) and CaO(100) Surfaces. in Journal of Physical Chemistry. C. 2014;118(49):28720-28724. doi:10.1021/jp509970y .
Šljivančanin, Željko, "Collective Diffusion of Gold Clusters and F-Centers at MgO(100) and CaO(100) Surfaces" in Journal of Physical Chemistry. C, 118, no. 49 (2014):28720-28724, https://doi.org/10.1021/jp509970y . .