Theoretical study of the structural and electronic properties of two-dimensionally polymerized fullerene clusters with 2, 3, 4, and 7 C60 molecules Article uri icon

abstract

  • The structural and electronic properties of clusters of up to 7 crosslinked C60 molecules are calculated at the semiempirical AM1 and PM3 levels within the linear scaling divide and conquer scheme (DCM) of Yang. An uniaxial contraction of ∼1.2%25 along the c direction of the monomer C60 due to the polymerization is found through our geometry optimization procedure with no symmetry restrictions. The clustering formation of four C60 through the suggested [2 %2b 2] cycloaddition mechanism is a very favorable event, which is consistent with other theoretical results. HOMO-LUMO gap energies decrease as the cluster size increases, predicting the possible onset of conductor behavior as size increases. Our results are in agreement with the two-dimensional C60 polymer model proposed by Oszlanyi and Forro. The usefulness of the DCM to study these materials is shown.

publication date

  • 2001-01-01