Electron Localization on Molecular Surfaces by Metal Adsorption

TL;DR

This study investigates how lithium metal adsorbs onto small molecular carbon surfaces, revealing the minimum size needed for charge transfer and observing symmetry breaking effects.

Contribution

It provides quantum chemical insights into lithium adsorption on molecular surfaces, identifying the minimum surface size for metal separation and symmetry effects.

Findings

A molecular surface of six benzene rings is required for lithium dimer separation.

Symmetry breaking occurs when lithium atoms adsorb opposite each other.

Quantum calculations elucidate charge transfer mechanisms.

Abstract

The ability of metal adsorption to transfer charge to the surface of single molecular carbon sheets is explored in this paper. Though other metals are considered we basically will deal with Lithium We concentrate on fairly small sheets and examined the minimum threshold size of a molecular surface needed to separate metals. From our quantum chemical calculations we deduce that a molecular surface of six benzene rings is needed for Lithium dimers to be separated. We further observe symmetry breaking, when two lithium atoms are adsorbed right opposite to each other on the two sides of the sheet.