Formation of the c(1X1) Cu Monolayer on CaO(100): A Theoretical Study
Journal Article
·
· Physical Review. B, Condensed Matter, 6815(15):
The Cu overlayer adsorbed on CaO(100) was studied at the density functional level of theory. Following an experimental suggestion, we examined a complete c(1X1) structure with copper atoms adsorbed on every hollow site of CaO(100). The binding energy/atom for this structure is 3.19 eV. However, another c(1X1) structure proposed by us, with copper atoms on every surface Ca and O atoms, displayed a larger binding energy of 3.37 eV. When the copper coverage is reduced by half, the preferred adsorption site fo rhte Cu overlayer is above the O site and the dominant mechanism for the metal adhesion is rehybridization of the metal 3d and surface O 2p bands. Our results suggest a delicate balance between the formation of a monolayer film and 3D particles on the substrate.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 15006237
- Report Number(s):
- PNNL-SA-33567; KC0302010
- Journal Information:
- Physical Review. B, Condensed Matter, 6815(15):, Journal Name: Physical Review. B, Condensed Matter, 6815(15):
- Country of Publication:
- United States
- Language:
- English
Similar Records
Electronic structure of Cs multilayer and monolayer adsorbed on Ru(001): A photoemission study
Multiple sulfur sites in the Cu(100) p (2 times 2)-S surface structure
High resolution electron energy loss studies of surface vibrations. Technical progress report
Journal Article
·
Fri Jul 15 00:00:00 EDT 1988
· J. Chem. Phys.; (United States)
·
OSTI ID:7148771
Multiple sulfur sites in the Cu(100) p (2 times 2)-S surface structure
Journal Article
·
Wed Mar 14 23:00:00 EST 1990
· Physical Review, B: Condensed Matter; (USA)
·
OSTI ID:6978716
High resolution electron energy loss studies of surface vibrations. Technical progress report
Technical Report
·
Tue Jul 01 00:00:00 EDT 1986
·
OSTI ID:5701341