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Etude par dynamique moléculaire ab initio des propriétés magnétiques, électroniques et structurales des matériaux lamellaires hybrides organiques-inorganiques

Abstract : Ab-initio molecular dynamics (AIMD) refers to a set of state-of-the-art computational methods combining molecular dynamics with density functional theory. It is the basis of what could be called a «Virtual laboratory approach». In this work, we use the Car-Parrinello Molecular Dynamics (CPMD) scheme for investigating the properties of Copper Hydroxide Acetate system, a typical organic-inorganic hybrid material. We determine the corresponding atomic structure as well as several of its chemical and magnetic properties. Recent experimental achievements provide accurate XRD measurements enabling the study of magneto-structural properties of Cu2 (OH)3 (CH3 COO). compound. The pressure-induced magnetic transition, observed experimentally (at 1,2 GPa) in this material has been successfully reproduced (close to 2 GPa), thereby, highlighting the role of structural optimizations in theoretical treatments of such materials. Our aim is to elucidate the complex interplay between structural properties, interfacial inte r facial chemistry and magnetic behaviors of various nanoscale structured materials both at the local (atomic) and bulk (crystal) levels. We focus on copper hydroxide-based hybrid materials spanning through different organic components (such as fluorene mono- or di-phosphonic molecules) considered prototypical and very promising in the field of hybrid multifunctional materials.
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Submitted on : Wednesday, April 25, 2018 - 3:29:06 PM
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Ziyad Chaker. Etude par dynamique moléculaire ab initio des propriétés magnétiques, électroniques et structurales des matériaux lamellaires hybrides organiques-inorganiques. Physics [physics]. Université de Strasbourg, 2017. English. ⟨NNT : 2017STRAE016⟩. ⟨tel-01778316⟩

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