Lithium Adsorption on Zigzag Graphene Nanoribbons

TL;DR

This study uses density functional theory to analyze lithium adsorption on various graphene nanostructures, revealing that zigzag edges significantly enhance Li binding due to edge morphology rather than magnetism.

Contribution

It provides new insights into how edge morphology influences lithium binding strength on zigzag graphene nanoribbons, surpassing previous understanding based solely on magnetic effects.

Findings

Li binds more strongly at zigzag edges than in graphene

Edge morphology, not magnetism, enhances Li interaction

Charge transfer affects magnetic properties of nanoribbons

Abstract

We have studied the adsorption of Li atoms at the hollow sites of graphene nanoribbons (zigzag and armchair), graphene, and fullerenes by means of density functional theory calculations including local and semilocal functionals. The binding energy of a Li atom on armchair nanoribbons (of about 1.70 eV for LSDA and 1.20 eV for PBE) is comparable to the corresponding value in graphene (1.55 and 1.04 eV for LSDA and PBE, respectively). Notably, the interaction between Li and zigzag nanoribbons is much stronger. The binding energy of Li at the edges of zigzag nanoribbons is about 50% stronger than in graphene for the functionals studied here. While the charge transfer between the Li adatom and the zigzag nanoribbon significantly affects the magnetic properties of the latter providing an additional interaction mechanism that is not present in two-dimensional graphene or armchair nanoribbons, we find that the morphology of the edges, rather than magnetism, is responsible for the enhanced Li-nanoribbon interaction.