Density Functional Theory Calculations on Polyacene Molecules

The structural and electronic properties of isolated linear and zigzag type polyacene molecules have been investigated by density functional theory calculations using B3LYP exchange-correlation functional with 6-31G(d) basis set. The zigzag polyacene molecules found to be energetically more stable than the linear structures and the optimized molecules of both types have planar geometries. In the present study, more attention has been given to the picene molecule which is a rival to pentacene molecule and has to be investigated for its potential applications in nanodevices. Furthermore, the energetics of two picene molecules with having different configurations have been calculated and the binding energies of dimers indicated that the shifted alignments have been energetically favored.