LAUSR

Abstract We study effects of different configurations of adsorbates on the vibrational modes as well as symmetries of polyacenes and poly- p -phenylenes focusing on lithium atom adsorption. We found that the spectra of the vibrational modes distinguish the different configurations. For more regular adsorption schemes the lowest states are bending and torsion modes of the skeleton, which are essentially followed by the adsorbate. On poly- p -phenylenes we found that lithium adsorption reduces and often eliminates the torsion between rings thus increasing symmetry. There is spontaneous symmetry breaking in poly- p -phenylenes due to double adsorption of lithium atoms on alternating rings.