Theoretical Investigation Of The Weak Interaction Between Graphene And Alcohol Solvents

Abstract

The dispersion of graphene in five different alcohol solvents was investigated by evaluating the binding energy between graphene and alcohol molecules using DFT-D method. The calculation showed the most stable binding energy appeared at the distance of ∼3.5 Å between graphene and alcohol molecules and increased linearly as changing the alcohol from methanol to 1-pentanol. The weak interaction was further graphically illustrated using the reduced density gradient method. The theoretical study revealed alcohols with more carbon atoms could be a good starting point for screening suitable solvents for graphene dispersion.

Publication Date

1-1-2017

Publication Title

Chemical Physics Letters

Volume

676

Number of Pages

129-133

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1016/j.cplett.2017.03.047

Socpus ID

85016166271 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/85016166271

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