NDLI: Surface dynamics of Cu and Ag atoms on hydroxylated MgO(001) surfaces

Content Provider	Springer Nature Link
Author	Jeon, Junjin Yu, Byung Deok
Copyright Year	2013
Abstract	Density-functional theory calculations were performed to investigate the surface dynamics of Cu and Ag (X $_{M}$) atoms on MgO(001) surfaces with surface-functional hydroxyl groups. The adsorption, diffusion, bonding, and electronic structure of X $_{M}$ on these surfaces are presented. The results indicate a large energy gain in the adsorption of X $_{M}$ on MgO$_{hdr}$(001) with respect to X $_{M}$ on MgO(001). This suggests that the adsorption of X $_{M}$ is stronger on MgO$_{hdr}$(001). Further analysis shows that in the presence of surface hydroxyl groups, X $_{M}$ atoms preferentially form X $_{M}$OH complexes instead of X $_{M}$ dimers. The surface diffusion barriers of X $_{M}$OH on MgO(001) [X $_{M}$ on MgO$_{hdr}$(001)] are calculated. CuOH is found to have a higher surface diffusion energy barrier than AgOH, but a slightly lower energy barrier to diffusion than AuOH. Therefore, sintering of Ag on MgO$_{hdr}$(001) surfaces is expected to be different from that of Cu or Au. Finally, the electronic structures and charge rearrangements of X $_{M}$ on MgO$_{hdr}$(001) are presented and compared with those of Au on MgO$_{hdr}$(001).
Starting Page	79
Ending Page	85
Page Count	7
File Format	PDF
ISSN	03744884
Journal	Journal of the Korean Physical Society
Volume Number	62
Issue Number	1
e-ISSN	19768524
Language	English
Publisher	The Korean Physical Society
Publisher Date	2013-01-23
Publisher Place	Seoul
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Silver Hydroxylated MgO(001) surfaces Electronic structures Firstprinciples calculations Theoretical, Mathematical and Computational Physics Surface diffusion Copper Physics Particle and Nuclear Physics
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy

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