Theoretical study on C60-doped polyacenic semiconductor (PAS) through phosphorylation

In this paper, theoretical study on P n C 60 /(P n+ ) n C 60 endohedral and exohedral complexes for n=1-4 was performed by semiempirical and Hartree-Fock quantum chemical calculations. This study reveals the energetics that a P is inclined to stay outside of the carbon cage. The interaction between P/P + and C 60 is depicted when the phosphorylated polyacenic semiconductor (PAS) is doped with a certain proportion of C 60 .