Lithium Adsorbtion on Polyacenes & Zig-zag-edge Graphene Strips

2016/02/23 by Ortiz, Yenni P., Klein, Douglas J., Seligman, Thomas H.
#Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences

paper · doi:10.48550/arxiv.1603.09308

Abstract

The effect of increased electron-density (from adsorbed Li atoms) in polyacenes and in nano-ribbons with zig-zag edge is discussed in terms of resonance theoretical considerations and in terms edge-localized frontier molecular orbitals. The argumentation from simple pictures is finally using the density functional theory (DFT) for anthracene, polyacene polymer and graphene strips. Some discussion is made for zig-zag edge graphene.

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