Development of high refractive index UiO-66 framework derivatives <i>via</i> ligand halogenation
Marvin Treger, Adrian Hannebauer, Peter Behrens, Andreas Schneider
Abstract
MOF is fully characterized experimentally. By applying density functional theory (DFT), fully relaxed periodic structures of the halogenated UiO-66 derivatives are generated. Subsequently, the HSE06 hybrid DFT functional is used to calculate the electronic structures and optical properties. The obtained band gap energies are validated with UV-Vis measurements to assure a precise description of the optical properties. Finally, the calculated refractive index dispersion curves are evaluated underlining the capabilities to tailor the optical properties of MOFs by linker functionalization.
Topics & Concepts
Density functional theoryLinkerBand gapHybrid functionalRefractive indexThermal stabilityHalogenationDispersion (optics)Surface modificationChemistryMetal-organic frameworkLigand (biochemistry)Computational chemistryCombinatorial chemistryMaterials scienceOptoelectronicsPhysical chemistryOrganic chemistryComputer scienceOpticsPhysicsOperating systemReceptorBiochemistryAdsorptionMetal-Organic Frameworks: Synthesis and ApplicationsMagnetism in coordination complexesLanthanide and Transition Metal Complexes