Étude théorique de la nanostructuration d'atomes métalliques en surface Au(111) induite par l'adsorption de molécules organiques

Abstract : This work is directed towards the design and control of movements of nanomachines induced current in the tunnel system and for the rationalization and understanding of experience handling nano-objects and their molecular properties of Self-assembly and controlled nanostructuring of metal surfaces. In the first 2 chapters are outlined techniques and methods of quantum chemistry, mechanics and molecular electron transfer that we use in this work. The remaining 4 chapters are devoted to the study of adsorption properties and assembly of molecules, specially designed interest for nanoelectronics. Indeed, in Chapter 3, it is question of adsorbed molecule DAT (1,4-bis (4 - (2,4-diaminotriazine) phenyl) -2,3,5,6-tetrakis (4-tert -butyl-phenyl) benzene) on the surfaces Cu (110) and Au (111) under conditions of very low temperature under a vacuum ultra-advanced (UHV-LT: Low Temperature Ultra High Vacuum). The adsorption and self-assembly of DAT in 1D and 2D on the surface are governed by a complex process which we reveal the details. Next, in Chapter 4, we calculated the STM images, by the technique Electron Scattering Quantum Chemistry (ESQC) of the DAT molecule on the surface Cu (110) and Au (111), to confirm and explain the structures optimized by molecular mechanics using a comparison the STM images at atomic resolution and ESQC. Chapters 5 and 6 are respectively devoted to the study of adsorption properties and self-assembly of molecule-carboxylic di-imide (DCI) and a molecule derived PTCDI (perylene-3, 4,9, 10-tetracarboxylic di-imide) on the surface Au (111), we found that the Lander DCI adsorbed on the site top along the direction [11-2] of the surface Au (111). In the case of co-adsorption on Au (111), the challenge was to determine the adsorption sites. We found a stable energy system consists of one-dimensional molecular chains, these chains are oriented along the direction [11-2] of the surface Au (111) and are dominated by hydrogen bonds N-H---O intermolecular between functional groups carboxylic-di-imide (DCI) as the interaction between the molecule and the substrate contributes primarily to the alignment of the sequence of channels on the surface Au (111).
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Youness Benjalal. Étude théorique de la nanostructuration d'atomes métalliques en surface Au(111) induite par l'adsorption de molécules organiques. Chimie. Université Hassan 2 Mohammedia Maroc., 2009. Français. ⟨tel-00443018v2⟩

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