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Theoretical study of the surface reactivity of alkaline earth oxides: Local density of states evaluation of the local softness
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10.1063/1.2819239
/content/aip/journal/jcp/128/3/10.1063/1.2819239
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/3/10.1063/1.2819239

Figures

Image of FIG. 1.
FIG. 1.

Dependence of the normalized local softness on the value selected for the parameter (see text).

Image of FIG. 2.
FIG. 2.

Local softness condensed to oxygen atoms at the surface and in the bulk. Voronoi and topological schemes of condensation.

Image of FIG. 3.
FIG. 3.

Contour plots of the local softness in the surface plane of the oxygen atoms. The contours are distributed according to with . The units of are ). The oxygen atom is in the origin. The red disks indicate the region where the wave function is represented by the pseudofunction, the core. (a) MgO, (b) CaO, (c) SrO, and (d) BaO.

Image of FIG. 4.
FIG. 4.

Contour plots of the local softness in the (002) plane, perpendicular to the surface. The contours are distributed according to with . The units of are ). The oxygen atom is in the origin. The red disks indicate the region where the wave function is represented by the pseudofunction, the core. (a) MgO, (b) CaO, (c) SrO, and (d) BaO.

Image of FIG. 5.
FIG. 5.

Local softness profiles along nearest neighbors. (a) along adjacent oxygen atoms at the surface. (b) along adjacent oxygen and cation at the surface. (c) along adjacent oxygen atoms in bulk. (d) along adjacent oxygen and cation in bulk.

Image of FIG. 6.
FIG. 6.

Local density of states of the oxygen atom at the surface and in the bulk: (a) MgO, (b) CaO, (c) SrO, and (d) BaO.

Tables

Generic image for table
Table I.

Bulk and surface structural properties: Bulk cell parameter , surface relaxation , surface rumpling , and surface energy . : BaO surface modeled as a six slab supercell relaxing the first and second layers of atoms.

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/content/aip/journal/jcp/128/3/10.1063/1.2819239
2008-01-17
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical study of the surface reactivity of alkaline earth oxides: Local density of states evaluation of the local softness
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/3/10.1063/1.2819239
10.1063/1.2819239
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