Surface properties of alkaline earth metal oxides

被引：83

作者：

Broqvist, P ^{[1
]}

Grönbeck, H

Panas, I

机构：

[1] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden

[2] Chalmers Univ Technol, Competence Ctr Catalysis, SE-41296 Gothenburg, Sweden

[3] Chalmers Univ Technol, Dept Environm Inorgan Chem, SE-41296 Gothenburg, Sweden

来源：

SURFACE SCIENCE | 2004年 / 554卷 / 2-3期

关键词：

alkaline earth metals; surface structure; morphology; roughness; and topography; surface energy; density functional calculations; surface relaxation and reconstruction;

D O I：

10.1016/j.susc.2004.02.014

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：262 / 271

页数：10

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