Theoretical study of the structural and electronic properties of two-dimensionally polymerized fullerene clusters with 2, 3, 4, and 7 C-60 molecules - art. no. 165408

摘要

The structural and electronic properties of clusters of up to 7 crosslinked C-60 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 similar to 1.2% along the (c) over right arrow direction of the monomer C-60 due to the polymerization is found through our geometry optimization procedure with no symmetry restrictions. The clustering formation of four C-60 through the suggested [2+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 C-60 polymer model proposed by Oszlanyi and Forro. The usefulness of the DCM to study these materials is shown. [References: 28]