The mechanism of antiferromagnetic coupling in an Ag (I) complex of nitronyl nitroxide is investigated by means of the broken-symmetry approach within the density functional method (DFT-BS). The magneto-structural corre-lation and the single-occupied molecular orbital (SOMO) analysis reveal the existence of the antiferromagnetic cou-pling pathway along nitronyl nitroxide units via Ag (I) ion, and that the Ag (I) ion plays an important bridge role. The spin population analysis also shows the existence of spin de-localization along the ONCNO-Ag-ONCNO chain. It is found that the non-typical covalent bonds with major ionic charac-ter between Ag (I) ions and oxygen atoms of nitronyl nitrox-ide units can be used to mediate the spin-spin interaction of nitronyl nitroxides.
The one-dimensional hybrid structures of C36 encapsulated in zigzag single-wall carbon nanotubes (C36@(n,0)) have been investigated using ab initio self-consistent-field crystal orbital method based on the density functional theory. The research focuses on the change of geometric and band struc- tures for the nanotubes upon C36 encapsulation. The obtained results show that the introduction of C36 can modify the electronic properties of CNT. The diameter of carbon nanotube plays an important role in the geometric and electronic properties of the peapod structures.
