Theoretical study of the surface reactivity of alkaline earth oxides: local density of states evaluation of the local softness |
| |
| Authors: | Cárdenas Carlos De Proft Frank Chamorro Eduardo Fuentealba Patricio Geerlings Paul |
| |
| Affiliation: | Facultad de Ecología y Recursos Naturales, Universidad Andrés Bello (UNAB), República 275, Santiago, Chile. car.cardenas@undresbello.edu |
| |
| Abstract: | 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. |
| |
| Keywords: | |
| 本文献已被 PubMed 等数据库收录！ |
|
