Complexes Pd_n(C_(60))m: Computer modeling of structure and prediction of electron properties

摘要

Results of the theoretical modeling of the structures of complexes Pd(C_(60))_2, Pd_2(C_(60))_2, Pd_3(C_(60))_2, and Pd_6(C _(60))_3 are reported. Optimized geometries of these complexes were calculated by the DFT method in the PBE approach. Geometry parameters obtained for Pd_6(C_(60))_3 were used for modeling of polymer [Pd_3(C_(60))]_x structure. Electron spectrum of [Pd_3(C_(60))]_x was calculated within the tight-binding scheme based upon the extended Huckel theory (EHT). It was shown that the gap in spectrum of [Pd_3(C_(60))]_x was equal to 0.6 eV. Obtained results are used for interpretation of catalytic properties of systems {Pd_n+(C_(60))_m}.