Adsorption of alkali metals (Li and Na) on the defect free CaO and MgO(100) surface has been studied at the all-electron density functional level of theory using periodic boundary conditions. The binding energy was found to be the largest for the oxide binding sites and the lateral interaction among alkali atoms contributes significantly to the total binding energy. The predict that the 1ML film of Li wets the the MgO(100) surface and the small lattice mismatch between the substrate and the bcc Li indicates the possibility of creating a low energy interface between these two materials at proper growth conditions. The binding energy is weaker for alkali metals on CaO than on MgO due to smaller lateral stabilization among alkali atoms.
Revised: January 31, 2001 |
Published: November 1, 2000
Citation
Alfonso D.R., J.E. Jaffe, A.C. Hess, and M.S. Gutowski. 2000.High-Coverage Adsorption of Alkali Metals at the CaO and MgO (100) Surfaces.Surface Science 466, no. 1-3:111-118.PNNL-SA-32924.