abstract

• The structural and electronic properties of clusters of up to 7 crosslinked (formula presented) 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 (formula presented) along the (formula presented) direction of the monomer (formula presented) due to the polymerization is found through our geometry optimization procedure with no symmetry restrictions. The clustering formation of four (formula presented) through the suggested [2%2b2] 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 (formula presented) polymer model proposed by Oszlanyi and Forro. The usefulness of the DCM to study these materials is shown. © 2001 The American Physical Society.

authors

• Cabrera Trujillo José Manuel
• Robles J.

publication date

• 2001-01-01

published in

• Physical Review B - Condensed Matter and Materials Physics  Journal

Digital Object Identifier (DOI)

• 10.1103/PhysRevB.64.165408

start page

end page

volume

• 64

issue

• 16