I. Frank, D. Marx, M. Parrinello
May 22, 1996
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Influential Citations
14
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Journal
Journal of Chemical Physics
Abstract
The anthraquinone dye molecule quinizarin is known to allow for persistent spectral hole burning up to liquid nitrogen temperatures after chemisorption on alumina surfaces. The mechanism underlying these improved hole‐burning properties is not known, though is has been speculated that it might be related to intrinsic surface effects on the electronic structure of the dye. We approach this problem theoretically using gradient corrected density functional theory. The chemisorbed compound system is modelled by a periodically replicated nine layer slab which represents the (0001) surface of α‐Al2O3. The chemisorption geometry obtained by geometry optimization and confirmed by Car–Parrinello molecular dynamics runs at room temperature is shown to be a perpendicular arrangement of quinizarin on the surface, where a chelate‐like bond is formed with one exposed surface aluminum atom. In order to get information about the electronic structure, the frontier orbitals that are relevant for the description of the elec...