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, cilt.87, sa.3, ss.241-244, 2013 (Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 87 Sayı: 3
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1007/s12648-012-0205-0
  • Dergi Adı: Indian Journal of Physics
  • Derginin Tarandığı İndeksler: Scopus
  • Sayfa Sayıları: ss.241-244
  • Anahtar Kelimeler: DFT, Dinuclear Cu(II) complex, Exchange coupling, Magnetisation
  • Trakya Üniversitesi Adresli: Evet

Özet

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.