Journal
SURFACE SCIENCE
Volume 507, Issue -, Pages 245-255Publisher
ELSEVIER
DOI: 10.1016/S0039-6028(02)01254-2
Keywords
insulating surfaces; insulating films; clusters; surface electronic phenomena (work function; surface potential, surface states, etc); density functional calculations; semi-empirical models and model calculations
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We discuss several aspects of electron redistributions in low-dimensional oxides: Surfaces, ultra-thin films or clusters. We rely upon a combination of first principles density functional calculations, Bader analysis and an analytical model, the bond electron transfer model, that we derive and which is valid whatever the covalent strength of the anion-cation bonding. We show that, despite the fact that nearly bulk-like charges are found oil low-coordinated sites, there usually exists a strong increase of the covalent character of the oxygen-cation bonds, which is reflected in experimentally measurable quantities. On polar orientations, we discuss the efficiency of various processes yielding a cancellation of the macroscopic dipole moment. (C) 2002 Elsevier Science B.V. All rights reserved.
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