Graphene wetting by methanol or water

TL;DR

This study investigates how water and methanol molecules interact with graphene surfaces, revealing effects on conductivity and confirming graphene's hydrophobic nature through ab initio calculations.

Contribution

It provides detailed electron density and energy landscape analyses of molecule migration on graphene, highlighting the impact on conductivity and hydrophobicity.

Findings

Molecules hover over graphene, altering local conductivity.

Energy calculations confirm graphene's hydrophobicity.

Migration energy costs are quantified.

Abstract

The spatial distributions of the valence-electron density and the total energy reliefs for water (or methanol) migration on the free surface of graphene are obtained, by using the electron density functional and ab initio pseudopotential methods. The hovering of molecule over the graphene plane is found to locally change plane's conductivity. The estimate of energy costs during the propagation of adsorbent molecules over the graphene surface testifies to the graphene hydrophobicity.