Theoretical study on the sandwich clusters of Nan(COT)m by density functional method Original Research Article

Geometry optimization of Nan(C8H8)m (Nan(COT)m – 1,3,5,7 cyclooctatetraene, COT) cluster is carried out at the level of VWN employing generalized gradient approximations considering exchange-correlation correction. Geometry structures, total bonding energies, emission wavelengths as well as Mulliken atomic net populations are obtained. A stable geometry with a higher point symmetry is found for Nan(COT)m cluster. The theoretical results of bond lengths of C–C and C–H in Nan(COT)m cluster are in good agreement with the limited theoretical results. Our theoretical results of Mulliken atomic populations indicate that C8H8(COT) interacts with Na mainly by p-π, the electrons transfer from Na to C8H8 and the interaction of Na and COT forms stable complexes.