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F Centers versus Dimer Vacancies on ZnO Surfaces: Characterization by STM and STS Calculations
Author(s) -
Kováčik Roman,
Meyer Bernd,
Marx Dominik
Publication year - 2007
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200604399
Subject(s) - characterization (materials science) , dimer , scanning tunneling microscope , density functional theory , materials science , oxide , crystallography , chemical physics , chemistry , nanotechnology , computational chemistry , metallurgy , organic chemistry
Not what you'd expect : Contrary to what is usually believed for oxide surfaces, density functional calculations show that not F centers but missing ZnO dimers are the thermodynamically most favorable type of atomic defect on the nonpolar ZnO surface. Simulated STM data may serve as a fingerprint for experimental identification of the different surface defect types. The picture shows a tunneling tip over ZnO (Zn gray, O red, W blue) with the corresponding STM image in between.