Surface properties of alkaline earth metal oxides
Artikel i vetenskaplig tidskrift, 2004

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.

NOX STORAGE

surface energy

ELECTRONIC-PROPERTIES

density functional calculations

TOTAL-ENERGY CALCULATIONS

MGO

COHESION ENERGY

GENERALIZED GRADIENT APPROXIMATION

and topography

DENSITY

surface relaxation and reconstruction

MOLECULAR-DYNAMICS

AB-INITIO

morphology

surface structure

MGO(001) SURFACE

roughness

alkaline earth metals

Författare

Peter Broqvist

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Henrik Grönbeck

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Itai Panas

Chalmers, Institutionen för oorganisk miljökemi

Surface Science

0039-6028 (ISSN)

Vol. 554 2-3 262-271

Ämneskategorier

Fysik

Annan naturresursteknik

Kemi

DOI

10.1016/j.susc.2004.02.014

Mer information

Skapat

2017-10-08