Publications
Detailed Information
Charging effects on the adsorption and diffusion of au adatoms on MgO(100)
Cited 4 time in
Web of Science
Cited 4 time in Scopus
- Authors
- Issue Date
- 2021-03
- Publisher
- Institute of Pure and Applied Physics
- Citation
- Journal of the Physical Society of Japan, Vol.90 No.3
- Abstract
- By ab initio calculations, the adsorption and diffusion properties of positively charged Au+ and negatively charged Au− adatoms on defect-free MgO(100) surfaces were investigated and compared with the case of charge-neutral Au0 on MgO(100). Our results showed that the most stable adsorption site of Au+ on MgO(100) is atop the O site, as per Au0, whereas that of Au− on MgO(100) is atop the Mg site. Our results showed a surface diffusion barrier of Au+ on MgO(100) of 0.30 eV, which is larger than that (0.25 eV) of Au0. For Au−, the surface diffusion barrier is as low as 0.03 eV. Further detailed analyses of the charge rearrangement, Bader charges, electronic structures, and characteristics of the atomic bonds were also performed. These results emphasize the significant roles of the charge states of Au adatoms in the adsorption and diffusion properties of Au on MgO(100). ©2021 The Physical Society of Japan
- ISSN
- 0031-9015
- Files in This Item:
- There are no files associated with this item.
Item View & Download Count
Items in S-Space are protected by copyright, with all rights reserved, unless otherwise indicated.