Theoretical study of the electronic properties and exchange coupling in a Ni4 cubane like single-molecule magnet

✍ Scribed by Diego Venegas-Yazigi; Joan Cano; Eliseo Ruiz; Santiago Alvarez

• Publisher: Elsevier Science
• Year: 2006
• Tongue: English
• Weight: 163 KB
• Volume: 384
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2006.05.169

✦ Synopsis

Density functional theory (DFT) calculations on the tetranuclear Ni(II) complex [Ni 4 (C 5 H 11 O 3 ) 4 (CH 3 CN) 4 ](NO 3 ) 4 Á 1.33NaNO 3 , have been made in order to explain the exchange magnetic phenomenon. Two ferromagnetic exchange coupling constants were found (J 1 ¼ þ13:27 cm À1 and J 2 ¼ þ12:86 cm À1 ) and these values are close to each other and consistent with the structural parameters of the complex.