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- W149212836 abstract "The target of the master thesis is to reproduce the experimental results ofthe singlet-triplet gap tuning of triphenylene based polymers. Afterintroducing the theoretical basics of time dependent density functionaltheory (TDDFT) and different exchange correlation (XC) functionals, thespecific methods and challenges are discussed. By means of standard andlong-range corrected (LRC) TDDFT methods, the absorption and emissionenergies and the triplet localization behavior is calculated then for differenttypes of polymers and one monomer. The experimentally observed fixedphosphorescence energy is not reproduced because the localization patternis different to the expectations: Instead of localizing on the triphenyleneunit - which is the backbone unit of all types of polymers - the triplet statelocalizes in the TDDFT calculations on the different bridging units. Thisleads to different triplet emission energies for each type of polymer.However, the phosphorescence energy of the pure triphenylene chain ispredicted accurately by means of the LRC-PBE XC functional and slightlyless accurate by the standard hybrid B3LYP. Yet, the possible reasons forthe deviating results for the other polymers indicate that LRC TDDFT hasthe potential to predict the triplet emission energies as well as thelocalization behavior more accurate than with standard XC functionals." @default.
- W149212836 created "2016-06-24" @default.
- W149212836 creator A5038629906 @default.
- W149212836 date "2012-12-22" @default.
- W149212836 modified "2023-09-27" @default.
- W149212836 title "Singlet - triplet gaps in polymers from range-separated time dependent density functional theory" @default.
- W149212836 hasPublicationYear "2012" @default.
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