Abstract
We have demonstrated the covalent functionalization of 101̱0-ZnO surfaces with carboxylic acids by employing self-consistent charge density functional tight binding (SCC-DFTB) calculations. We have found two thermodynamically stable surface configurations: (i) a monolayer coverage with a bidentate chelating ligand and (ii) a half-monolayer coverage with a bidentate bridging ligand. In both cases, the electronic band structures show the presence of covalent surface/adsorbate interactions. Besides, a nonbonding carboxylate character is verified for the bidentate adsorbate. Our results are consistent with infrared spectroscopy experiments on functionalized ZnO nanostructures, and open possibilities for further investigations on functionalized ZnO-based materials for bio/chemical sensing.
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