Please use this identifier to cite or link to this item: https://doi.org/10.15480/336.3408
Title: Supplementary videos of the PhD-Thesis "Understanding interfaces in metal-oxide/organic-acid hybrid materials from first-principles calculations"
Authors: Sellschopp, Kai  
Keywords: density functional theory (DFT);hybrid material;interfaces;magnetite;titania
Issue Date: 31-Mar-2021
Abstract (german): 
Diese Sammlung enthält ergänzende Videos für die Dissertation von Kai Sellschopp mit dem Titel "Understanding interfaces in metal-oxide/organic-acid hybrid materials from first-principles calculations". Es gibt zwei Untersammlungen von Videos. Die Eine enthält Animationen der Schwingungsmoden von Ameisensäure, die auf Magnetit (Fe3O4)-Oberflächen adsorbiert ist. Die Andere enthält Videos, welche die strukturelle Entwicklung von Titandioxid (TiO2) / Carbonsäure-Grenzflächen unter Zugbelastung zeigen.
Abstract (english): 
This collection contains supplementary videos for the PhD-Thesis of Kai Sellschopp, titled "Understanding interfaces in metal-oxide/organic-acid hybrid materials from first-principles calculations". There are two sub-collections of videos. One holds animations of vibrational modes of formic acid adsorbed on magnetite (Fe3O4) surfaces. The other contains videos showing the structural evolution of titania (TiO2) / carboxylic-acid interfaces under tensile loading.
URI: http://hdl.handle.net/11420/9183
DOI: 10.15480/336.3408
Institute: Keramische Hochleistungswerkstoffe M-9 
Document Type: Audiovisual
Funded by: Deutsche Forschungsgemeinschaft (DFG) 
Project: SFB 986: Teilprojekt A4 - Ab-initio basierende Modellierung und Beeinflussung der mechanischen Eigenschaften von Hybridgrenzflächen 
License: CC BY-NC-SA 4.0 (Attribution-NonCommercial-ShareAlike) CC BY-NC-SA 4.0 (Attribution-NonCommercial-ShareAlike)
Appears in Collections:Research Data TUHH

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m111tet1+fa_qbd_OCO_bend_circ_728.mp4O-C-O bending vibration of formic acid on magnetite (111) in the quasi-bi-dentate configuration5,53 MBMPEGView/Open
m111tet1+fa_qbd_OCO_sym_circ_1294.mp4O-C-O symmetric stretching vibration of formic acid on magnetite (111) in the quasi-bi-dentate configuration5,35 MBMPEGView/Open
m001bt+fa_tet_OCH_bend_1343.mp4O-C-H bending vibration of formic acid on the bulk truncated surface of magnetite (001)5,13 MBMPEGView/Open
m001bt+fa_tet_OCO_asym_1529.mp4O-C-O asymmetric stretching vibration of formic acid on the bulk truncated surface of magnetite (001)5,3 MBMPEGView/Open
m001bt+fa_tet_OCO_bend_758.mp4O-C-O bending vibration of formic acid on the bulk truncated surface of magnetite (001)5,25 MBMPEGView/Open
m001bt+fa_tet_OCO_sym_1338.mp4O-C-O symmetric stretching vibration of formic acid on the bulk truncated surface of magnetite (001)5,38 MBMPEGView/Open
m001scv+fa_tet_OCO_asym_in-phase_1525.mp4O-C-O asymmetric stretching vibration of formic acid on the SCV reconstructed surface of magnetite (001), the two molecules vibrate in-phase3,88 MBMPEGView/Open
m001scv+fa_tet_OCO_asym_op-phase_1540.mp4O-C-O asymmetric stretching vibration of formic acid on the SCV reconstructed surface of magnetite (001), the two molecules vibrate with opposing phases4,18 MBMPEGView/Open
m111tet1+fa_chel_OCO_asym_circ_1520.mp4O-C-O asymmetric stretching vibration of formic acid on magnetite (111) in the chelating configuration4,84 MBMPEGView/Open
m111tet1+fa_chel_OCO_sym_circ_1352.mp4O-C-O symmetric stretching vibration of formic acid on magnetite (111) in the chelating configuration4,92 MBMPEGView/Open
m111tet1+fa_qbd_OCO_asym_circ_1549.mp4O-C-O asymmetric stretching vibration of formic acid on magnetite (111) in the quasi-bi-dentate configuration, the circular arranged molecules vibrate in-phase5,41 MBMPEGView/Open
m111tet1+fa_qbd_OCO_asym_non-circ_1565.mp4O-C-O asymmetric stretching vibration of formic acid on magnetite (111) in the quasi-bi-dentate configuration, the circular arranged molecules vibrate with opposing phases5,41 MBMPEGView/Open
a101+hda-bd_+z_trajectory.mp4simulated structural evolution of the anatase titania (101) / di-1,6-hexanoic acid interface under tensile load, with the acid bound in a bi-dentate configuration4,35 MBMPEGView/Open
a101+hda-db_+z_trajectory.mp4simulated structural evolution of the anatase titania (101) / di-1,6-hex-3-enoic acid interface under tensile load, with the acid bound in a quasi-bi-dentate configuration7,25 MBMPEGView/Open
a001+hda-bd_+z_trajectory.mp4simulated structural evolution of the anatase titania (001) / di-1,6-hexanoic acid interface under tensile load, with the acid bound in a bi-dentate configuration3,85 MBMPEGView/Open
a001+hda-db_+z_trajectory.mp4simulated structural evolution of the anatase titania (001) / di-1,6-hex-3-enoic acid interface under tensile load, with the acid bound in a quasi-bi-dentate configuration2,7 MBMPEGView/Open
a001+hda_+z_trajectory.mp4simulated structural evolution of the anatase titania (001) / di-1,6-hexanoic acid interface under tensile load, with the acid bound in a quasi-bi-dentate configuration2,82 MBMPEGView/Open
a100+hda_+z_trajectory.mp4simulated structural evolution of the anatase titania (100) / di-1,6-hexanoic acid interface under tensile load, with the acid bound in a quasi-bi-dentate configuration2,54 MBMPEGView/Open
a100+hda-db_+z_trajectory.mp4simulated structural evolution of the anatase titania (100) / di-1,6-hex-3-enoic acid interface under tensile load, with the acid bound in a quasi-bi-dentate configuration2,61 MBMPEGView/Open
a100+hda-bd_+z_trajectory.mp4simulated structural evolution of the anatase titania (100) / di-1,6-hexanoic acid interface under tensile load, with the acid bound in a bi-dentate configuration1,96 MBMPEGView/Open
a101+hda_+z_trajectory.mp4simulated structural evolution of the anatase titania (101) / di-1,6-hexanoic acid interface under tensile load, with the acid bound in a quasi-bi-dentate configuration7,08 MBMPEGView/Open
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