Theoretical investigation of interactions between palladium and fullerene in polymer

Abstract

Applying density functional theory (DFT) calculations, we predict the structural and electronic properties of different types of palladium–fullerene polymers. We examine the structures of one- (1-D), two- (2-D), and three-dimensional (3-D) polymers. We find that the most stable polymer is that represented by bonding via the [6,6] position of the fullerene molecules with Pd in a distorted tetrahedral coordination. Special attention is paid to the electronic structure. We demonstrate clearly that changes in the Pd coordination geometry strongly affect the projected density-of-states picture of the 4d orbitals. The energy band gaps in the 1-D and 2-D systems obviously differ from that in the 3-D one; thus, we can directly modify the electronic properties of polymers. The results at the AM1* level of theory for the reduced 1-D polymer show that isolated polarons are the preferred electronic states.