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Surface properties of alkaline earth metal oxides

Peter Broqvist (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK)) ; Henrik Grönbeck (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK)) ; Itai Panas (Institutionen för oorganisk miljökemi)
Surface Science (0039-6028). Vol. 554 (2004), 2-3, p. 262-271 .
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: alkaline earth metals; surface structure; morphology; roughness; and topography; surface energy; density functional calculations; surface relaxation and reconstruction, GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; AB-INITIO; ELECTRONIC-PROPERTIES; MOLECULAR-DYNAMICS; MGO(001) SURFACE; COHESION ENERGY; NOX STORAGE; MGO; DENSITY

Denna post skapades 2006-08-29. Senast ändrad 2017-09-12.
CPL Pubid: 3636


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Institutioner (Chalmers)

Institutionen för teknisk fysik, Kemisk fysik (1900-2015)
Kompetenscentrum katalys (KCK)
Institutionen för oorganisk miljökemi (1900-2004)



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