Study of magnetic properties of molecular systems based on aniline and aminonaphtalensulfonic acid

  1. I. LadoTourino 1
  2. F. Tsobnang 1
  3. M.R. Soriano 2
  4. A. Le Mehaute 1
  1. 1 Institut Supérieur des Matériaux du Mans
  2. 2 Universidad de Buenos Aires
    info

    Universidad de Buenos Aires

    Buenos Aires, Argentina

    ROR https://ror.org/0081fs513

Actes:
International Conference on Advanced Materials ICAM'97

Editorial: European Material Resarch Society

Any de publicació: 1997

Congrés: ICAM'9 7. Palais de la Musique et des Congres, June 18-19, 1997, Strasbourg (France)

Tipus: Aportació congrés

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Resum

A Density Functional Theory (DFT) study using Becke's exchange functional together with the LYP (Lee, Yang and Parr) correlation functionalhas been carried out to explore the magnetic properties of molecular magnets based on aniline and aminonaphthalenesulfonic acid.In this study we consider a model system consisting oftwo aniline radicals stacked along an axis perpendicular to their molecular plane. Both theeffect of distance between aniline molecules and the relative positions of the amide groups on the magnetic coupling have been studied.The influence of metallic ions placed between the aniline radicals as well as the effect oftheir position on the magnetic properties of our systemhas also been analyzed.