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Confinement d'oligomères pi-conjugués dans les nanotubes de carbone : modélisation de la dynamique vibrationnelle infrarouge

Abstract : Non covalent functionalization of carbon nanotubes is an elegant approach to modulate their physical properties. Yet, a deep understanding of the interactions between the host matrix and the added substances is necessary to master the physical properties of the constructed hybrid systems. In this context, the study of the vibrational properties, via spectroscopic techniques, is an essential step. However, the interactions between several components within these hybrid systems makes it difficult to extract the relevant information from their spectral response. Thus, several approaches need to be considered. The present work combine an experimental approach and a theoretical one, based on the density functional theory (DFT), to study the infrared response of a model system of carbon nanotubes functionalized with dimethyl-quaterthiophenes. Moreover, a DFT energetic study is realized for another model system of carbon nanotubes functionalized with phthalocyanine molecules. This study is performed to determine the structural conformation of these molecules inside and outside the nanotube
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Anouar Belhboub. Confinement d'oligomères pi-conjugués dans les nanotubes de carbone : modélisation de la dynamique vibrationnelle infrarouge. Autre [cond-mat.other]. Université Montpellier; Université Moulay Ismaïl (Meknès, Maroc). Faculté des sciences, 2015. Français. ⟨NNT : 2015MONTS171⟩. ⟨tel-01998782⟩

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