Article ISI SCOPUS
JOURNAL OF CHEMICAL PHYSICS  (2008)

Theoretical study of the surface reactivity of alkaline earth oxides: Local density of states evaluation of the local softness

Cárdenas C; De Proft F.; Chamorro, E.; Fuentealba P.; Geerlings P.

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. © 2008 American Institute of Physics.

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Título según WOS: Theoretical study of the surface reactivity of alkaline earth oxides: Local density of states evaluation of the local softness
Título según SCOPUS: Theoretical study of the surface reactivity of alkaline earth oxides: Local density of states evaluation of the local softness
Título de la Revista: JOURNAL OF CHEMICAL PHYSICS
Volumen: 128
Número: 3
Editorial: AMER INST PHYSICS
Fecha de publicación: 2008
Idioma: English
URL: http://scitation.aip.org/content/aip/journal/jcp/128/3/10.1063/1.2819239
DOI:

10.1063/1.2819239
Notas: ISI, SCOPUS