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- W93529852 abstract "The general context ofthis work is the development ofnew electronic devices that utilize charge storage properties of redox-active molecules for memory applications. A collaborative approach involving both fundamental research in our laboratory and applied research teams from the CEAILETI has lead to the design of hybrid systems for molecular memories. Monolayers of redox-active molecules are formed on the semiconductor Si surface and the stable charged states of the molecules are utilized to store information. Our purpose was to understand the main parameters (molecule, )jnker) which govern the charge transfer between semiconducting Si surface and redox molecules and the electrical behaviour of such systems. The main objective ofthis thesis has thus been to develop Density Functional Theory approaches to describe the electronic properties of redox-active molecules and hybrid systems for the purpose of information storage. The first axis was dedicated to the modeling of redox processes of molecules such as metalloporphyrins with bistability properties. The second part was devoted to the study of redox-active molecules grafted on Si surface. Due to the hybrid nature of the latter systems, two approaches were developed. One was based on a molecular description, using Si aggregates in place of a Si surface, yielding a molecular orbital description of sorne relevant features: Homo-Lumo gaps, charge localization or structural properties. The other approach was focused on periodical calculations, with molecules grafted on 'infinite' Si surface. The resulting DOS were compared to molecular results, and discussed in the light of experimental data on electrical properties." @default.
- W93529852 created "2016-06-24" @default.
- W93529852 creator A5042863499 @default.
- W93529852 date "2009-01-01" @default.
- W93529852 modified "2023-09-23" @default.
- W93529852 title "Modélisation par la chimie quantique des systèmes hybrides pour des mémoires moléculaires" @default.
- W93529852 hasPublicationYear "2009" @default.
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