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

TL;DR

This paper investigates how lithium adsorption affects electron density in polyacenes and zig-zag-edge graphene strips, using resonance theory and DFT calculations to understand edge-localized orbitals and their implications.

Contribution

It combines resonance theory with DFT calculations to analyze lithium adsorption effects on polyacenes and graphene edges, providing new insights into their electronic structure.

Findings

Increased electron density due to Li adsorption affects frontier orbitals.

Resonance considerations explain electron localization at edges.

DFT results support the theoretical analysis.

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.