The theoretical study on magneto-structural correlation in axially coordinated copper (Ⅱ)-nitronyl nitroxide complex has been performed using the broken symmetry approach with the framework of density functional theory. The exchange interaction between Cu (Ⅱ) ion and nitronyl nitroxide radical is propagated through a mechanism involving interaction between orthogonal orbitals. The spin density population shows that the electron transfer takes place from the Cu (Ⅱ) ion to nitronyl nitroxide radical. The magnetostructural correlations indicate that both the variations of Cu-O distance and the Cu-O-N angle have significant influence on the magnetic exchange interaction.

In an effort to search for new inorganic fullerene-like structures, we designed a series of novel silicon-carbon cages, (SiC)n (n=6-36), based on the uniformly hybrid Si-C four-and six-membered-rings, and researched their geometrical and electronic structures, as well as their relative stabilities using the density function theory. Among these cages, the structures for n=12, 16, and 36 were found to been energetically more favorable. The calculated disproportionation energy and binding energy per SiC unit show that the (SiC) 12 cage is the most stable one among these designed structures. The present calculations not only indicate that silicon-carbon fullerenes are promised to be synthesized in future, but also provide a new way for stabilizing silicon cages by uniformly doping carbon atoms into silicon structures.