We have located links that may give you full text access.
Electronic structure of twisted and planar rubrene molecules: a density functional study.
Physical Chemistry Chemical Physics : PCCP 2018 July 12
X-ray absorption spectra (XAS), the density of states (DOS) and the electron density distribution of the HOMO and LUMO for flat and twisted rubrene molecules have been calculated using density functional theory (DFT). The simulated XAS spectra are validated by experimental C K-edge near-edge X-ray absorption fine structure (NEXAFS) data. We demonstrate that the NEXAFS spectra of rubrene thin films of different thicknesses can be explained in terms of different combinations of spectral intensity from the twisted and the flat randomly oriented molecules. All the fine structure of the NEXAFS spectra is well reproduced and the energetic positions of the resonances agree within a window of ±0.3 eV with the calculated XAS. Our calculation reveals that the peak at lowest photon energy (α') of the NEXAFS spectra at the lower coverage of rubrene molecules appears only from the twisted molecules. Other peaks in the case of the flat molecules appear either from the backbone or the wings, whereas, for the twisted molecules, the backbone and the wings contribute somewhat equally. Lowering of the HOMO-LUMO gap, as well as redistribution of the electron density of both the frontier orbitals, is found to take place in the case of the twisted molecule. The redistribution explains the reduction in conductivity for the twisted molecule compared to the flat one despite the lower band gap for the former. This finding will further strengthen the progress of rubrene thin film based devices.
Full text links
Related Resources
Trending Papers
British Society of Gastroenterology guidelines for the management of hepatocellular carcinoma in adults.Gut 2024 April 17
Systemic lupus erythematosus.Lancet 2024 April 18
Should renin-angiotensin system inhibitors be held prior to major surgery?British Journal of Anaesthesia 2024 May
Ventilator Waveforms May Give Clues to Expiratory Muscle Activity.American Journal of Respiratory and Critical Care Medicine 2024 April 25
Acute Kidney Injury and Electrolyte Imbalances Caused by Dapagliflozin Short-Term Use.Pharmaceuticals 2024 March 27
Colorectal polypectomy and endoscopic mucosal resection: European Society of Gastrointestinal Endoscopy (ESGE) Guideline - Update 2024.Endoscopy 2024 April 27
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app
All material on this website is protected by copyright, Copyright © 1994-2024 by WebMD LLC.
This website also contains material copyrighted by 3rd parties.
By using this service, you agree to our terms of use and privacy policy.
Your Privacy Choices
You can now claim free CME credits for this literature searchClaim now
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app