ab initio Study of Electronic Structure and Magnetic Properties of a Novel Two-Dimensional Copper(II)-Radical Complex [Cu(NTTmPy) 2 (N 3 ) 2 ] n

• Published in: Communications in theoretical physics 2004-01, Vol.41 (1), p.119-122
• Main Authors: Kai-Lun, Yao, Li-Qiang, Wang, Zu-Li, Liu, Wei-Dong, Zou, Shi-Jun, Luo, Feng-Xia, Zu, Lin, Zhu
• Format: Article
• Language: English
• ISSN: 0253-6102
• DOI: 10.1088/0253-6102/41/1/119

O4; The full-potential linearized augmented plane wave (FPLAPW) method with the generalized gradient approximations (GGA) is applied to study the compound [Cu(NTTmPy)2(N3)2]n (NITmPy = 2 - (3'- Pyridy1) - 4, 4, 5, 5 - tetramethylimidazolin - 1 - oxy1 - 3 - oxide). The total density of states (DOS) and the partial density of states (pDOS) are calculated to explain the electronic and the magnetic properties of [Cu(NTTmPy)2(N3)2]n. It is found that [Cu(NTTmPy)2 (N3)2]n is stable in the ferromagnetic state and the magnetic moment of the molecule mainly comes from the Cu atoms (0.518 μB ) with partial contribution from N, O atoms of nitronyl nitroxide radicals. There exist orbital hybridization between 3d orbital of Cu and p orbitals of N(1) (from pyridyl rings of the NITmPy ligands) and N(4) (from azido group) and the weak direct exchange interactions between Gu and O atoms of nitronyl nitroxides. In addition, the bridging carbon atom (C(6)) carries a significant negative spin density (-0.019μB). The sign alternation of the magnetic moment along the pyridyl ring is obtained, which agrees with experiments.