Theoretical Investigations of P and P2 Bridged Fullerene C20

English (OpenAlex)

The structural and electronic properties of C20 fullerenes linked by P and P2 were investigated via Density Functional Theory (DFT) in this study. The binding energies of the optimized (C20)2P and (C20P)2 structures were calculated as -41.06 eV and -21.78 eV, respectively. In the (C20)2P structure, it was observed that the inserted phosphorus atom altered the structure of one of the fullerenes, transforming the C20 framework, originally composed of twelve pentagons, into a structure consisting of two hexagons and ten pentagons. In the (C20P)2 structure, it was observed that the P – P bond between the phosphorus atoms ruptured, leading to the formation of a hexagon between the two fullerenes through bonding with carbon atoms. Under these conditions, the pentagonal structures of the fullerenes remained unchanged. The calculated GapHL values for the (C20)2P and (C20P)2 structures are 0.83 eV and 1.33 eV, respectively, indicating that they can be considered as semiconducting materials.