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Transfert de charge dans les composés d'insertion donneurs de premier stade du graphite

Abstract : This thesis studies the charge transfer of donor graphite intercalation compounds of first stage. Difeerent methods of calculation are presented in this work. In the chapter two, we determine the exchange parameter alpha which occurs in the X [alpha] local statistical exchange approximation. This term is the consequence of the exclusion principle of PAULI, it improves the stability and verifies the virial theorem. We use an equivalent method method determined the alpha parameter of the Xalpha slater theory. This method determines for a given atom and for a given value of alpha the X alpha potential using HARTREE-FOCK self-consistent wavefunctions. Then, we obtain a polynomial approximate expression has his first term equal to -Z. The results obtained are the preliminary calculations to study the charge transfer. This parameter being aqual to ionic fraction transfered to compounds Mx(c-x/6)6 and Mx(c-x/8)8. The criterion chosen being the stability of crystal potentials to different compounds. On the other hand, we evaluate in this work the charge transfer by a theoritical method with the help of binding energies. The total energy will take account of the greater aromaticity of the benzenic compounds. This quantity permits us to improve the E[alpha] and E[pi] binding energies and the force constants. The next chapter evaluates the charge transfer for the series of the graphite intercalation copounds studied in the chapter one. Some conclusions and perspectives for the future are regrouped in the general conclusion
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Danièle Fristot. Transfert de charge dans les composés d'insertion donneurs de premier stade du graphite. Chimie. Université Paul Verlaine - Metz, 1992. Français. ⟨NNT : 1992METZ012S⟩. ⟨tel-01775970⟩



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