Tile lithium cation doping on the surface of polyacene semiconductor (
PAS) molecule has been investigated ty MNDO and CNDO/2 Methods. There
are two stable adsorption sites for Li over central sites of C = C bon
ds and benzene ring of PAS. The calculation of EI-IMO-CO energy band s
tructures indicates: after lithium is adorbed at the hole site, thr en
ergy gap decreases.