Theoretical study of the surface reactivity of alkaline earth oxides: local density of states evaluation of the local softness.
The local softness of MgO, CaO, SrO, and BaO (100) surfaces has been studied using a model based on the local density of states. In all the species, the local softness (chemical reactivity) of oxygen atoms at the surface is enhanced as compared to the bulk. The results for the local and the global softness are in agreement with the ionic pattern of the metal-oxygen bond of the series.
Cárdenas
Carlos
C
Facultad de Ecología y Recursos Naturales, Universidad Andrés Bello (UNAB), República 275, Santiago, Chile. car.cardenas@undresbello.edu
De Proft
Frank
F
Chamorro
Eduardo
E
Fuentealba
Patricio
P
Geerlings
Paul
P