Author(s)

Jae H. Son, Thomas R. Rybolt

Department of Chemistry, University of Tennessee at Chattanooga, Chattanooga, USA.

The gas phase adsorption of 118 organic molecules on graphite and graphene was studied by calculating their molecule surface binding energies, Ecal*, using molecular mechanics MM2 parameters. Due to the general lack of reported experimental binding energy values for organic molecules with graphene, E*(graphene), it was considered desirable to have a simple but effective method to estimate these values. Calculated binding energy values using a three-layer model, Ecal*(3), were compared and correlated to published experimental values for graphitic surfaces, E*(graphite). Pub-lished values of experimental binding energies for graphite, E*(graphite), were available from gas-solid chromatogram-phy in the Henry’s Law region over a range of temperature. Calculated binding energy values using a one-layer model, Ecal*(1), were compared to the three-layer Ecal*(3) values and found to consistently be 93.5% as large. This relation along with an E*(graphite) and Ecal*(3) correlation was used to develop a means to estimate molecule-graphene bind-ing energies. Using this approach we report estimated values of 118 molecule-graphene binding energy values.

Molecule-Graphene Interaction; Molecule-Graphite Interaction; Molecular Mechanics; Adsorption Energy; Binding Energy on Graphene; Binding Energy on Graphite

J. Son and T. Rybolt, "Force Field Based MM2 Molecule-Surface Binding Energies for Graphite and Graphene," Graphene, Vol. 2 No. 1, 2013, pp. 18-34. doi: 10.4236/graphene.2013.21004.