Theoretical investigation of ferromagnetic-antiferromagnetic transition in a dinuclear Cu(II) complex with a structural deformation of core

IŞIK F. M., Sabaner M., Akan A., Bayri A.

Indian Journal of Physics, vol.87, no.3, pp.241-244, 2013 (Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 87 Issue: 3
  • Publication Date: 2013
  • Doi Number: 10.1007/s12648-012-0205-0
  • Journal Name: Indian Journal of Physics
  • Journal Indexes: Scopus
  • Page Numbers: pp.241-244
  • Keywords: DFT, Dinuclear Cu(II) complex, Exchange coupling, Magnetisation
  • Trakya University Affiliated: Yes

Abstract

The magnetic properties of the dinuclear Cu(II) complex (especially for dichloro(guaninium)copper(II)) is investigated by broken-symmetry density functional method. Some of unrestricted DFT calculations with the 6-311G(d,p) basis sets for the lighter atoms indicate that the copper atoms may interact with either ferromagnetically or antiferromagnetically depending on the bridging angle of the ligand. The numerical calculations indicate a ferromagnetic coupling occurs below 92° while the antiferromagnetic interactions start to emerge when the angle is greater than this value for this particular dinuclear complex. © 2012 Indian Association for the Cultivation of Science.