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Journal ArticleDOI

Defects on surfaces

01 Mar 1988-Bulletin of Materials Science (Springer India)-Vol. 10, Iss: 1, pp 161-172
TL;DR: A brief review of various types of defects on surfaces and their role in surface reactions is presented in this article, with particular emphasis on defects like steps/kinks and additives (promoters and poison).
Abstract: A brief review of various types of defects on surfaces and their role in surface reactions is presented. Particular emphasis is given on defects like steps/kinks and additives (promoters and poison).
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TL;DR: In this paper, a density functional theory study has been carried out to investigate the hydration kinetics of periclase (MgO) through the interaction between water and pericloase (0, 0, 1) and (1, 1, 1), 1) surfaces.

4 citations

References
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Journal ArticleDOI
TL;DR: In this article, the authors studied the energy minimization of simple metal surfaces via minimizing the total energy of a semi-infinite crystal, based on the use of pseudopotential theory and linear response.
Abstract: Relaxation at simple metal surfaces is studied via minimization of the total energy of a semi-infinite crystal. The expression for the total energy depends explicitly on the ionic positions, and is based on the use of pseudopotential theory and linear response. Electron screening is treated self-consistently including exchange and correlation effects. From a systematic investigation of the energetics underlying metal surface relaxation, for the low-index surfaces of bcc Na and fcc Al it is concluded that to achieve quantitative surface structural predictions requires the use of the full total-energy expression for the semi-infinite solid. Such an expression must maintain the three-dimensional nature of the system and account properly for the inhomogeneous surface electron density and the self-consistent response of the electron system to the ionic positions (screening). p Multilayer relaxation is shown to be essential for quantitative structural predictions and the origins of the phenomena are discussed in detail demonstrating the relative effects of electrostatic terms and band-structure contributions. The results exhibit damped oscillatory multilayer relaxations (the relaxation being particularly pronounced for the open faces) with a period equal to the bulk layer stacking period and agree well with available structural determinations obtained via the analysis of experimental data.

60 citations

Journal ArticleDOI

57 citations

Journal ArticleDOI
TL;DR: Theoretical approaches to calculation of work function within jellium model and the problem of extension of this model to include the lattice corrections to the work function are briefly discussed in this article.

54 citations

Journal ArticleDOI
TL;DR: The transformation ordre desordre peut etre du 1er ou du 2eme ordre selon la segregation de surface, la temperature de mise en disordre en surface pouvant etre superieure ou inferieure a la temperature of transition dans la masse.
Abstract: La transformation ordre desordre peut etre du 1er ou du 2eme ordre selon la segregation de surface, la temperature de mise en desordre en surface pouvant etre superieure ou inferieure a la temperature de transition dans la masse

43 citations