Surface properties of alkaline earth metal oxides
Journal article, 2004
Structural and energetic surface properties of the alkaline earth metal oxides MgO, CaO, SrO, and BaO are investigated within the density functional theory. In particular, structural distortions (relaxation and rumpling) and surface energies are studied for the (100) and (110) surfaces. A different sign of the rumpling is calculated for MgO compared to the other oxides. This difference is carefully examined and discussed in terms of differences in electronic properties, as well as nearest and next-nearest neighbor interactions. The stability of the results is investigated with respect to model approximations, such as the finite number of atomic layers used to describe semi-infinite surfaces, and choice of exchange-correlation energy functional.
NOX STORAGE
surface energy
ELECTRONIC-PROPERTIES
density functional calculations
TOTAL-ENERGY CALCULATIONS
MGO
COHESION ENERGY
GENERALIZED GRADIENT APPROXIMATION
and topography
DENSITY
surface relaxation and reconstruction
MOLECULAR-DYNAMICS
AB-INITIO
morphology
surface structure
MGO(001) SURFACE
roughness
alkaline earth metals
Author
Peter Broqvist
Competence Centre for Catalysis (KCK)
Chalmers, Applied Physics, Chemical Physics
Henrik Grönbeck
Chalmers, Applied Physics, Chemical Physics
Competence Centre for Catalysis (KCK)
Itai Panas
Chalmers, Department of Environmental Inorganic Chemistry
Surface Science
0039-6028 (ISSN)
Vol. 554 2-3 262-271Subject Categories
Physical Sciences
Other Environmental Engineering
Chemical Sciences
DOI
10.1016/j.susc.2004.02.014