Structure modeling of Co-encapsulated PPI dendrimer

Abstract

Co-encapsulated PPI dendrimer with 64 functional groups (G5-generation) on periphery was synthesized. The modeled PPI dendrimer-like structure composed of 4 and 6 terminal flexible chains displays empty spaces between chains on periphery. Obtained occupation area on periphery is 1.0-3.0 nm2 where could be most probable location place of Co nanoparticle. The modeled structure displays that periphery of the PPI dendrimer is rich of oxygen atoms. The influence of oxygen on the stability of Co2Om and Co6Om (m = 1-7) clusters were studied. Calculations results demonstrate that higher oxidation rate enhances the stability of Co-0 clusters.