Modelling interaction of atoms and ions with graphene

Abstract

In this Letter, the authors inve´stigate the interaction of various atoms/ions with a graphene sheet and two parallel graphene sheets using the continuous approximation and the 6-12 Lennard-Jones potential. The authors assume that the carbon atoms are smeared across the surface of the graphene sheet so that the total interaction between the single atom/ion and the graphene sheet can be approximated by a surface integration over the graphene sheet. They determine the equilibrium position for the atom/ion on the surface of the graphene sheet and the minimum intermolecular spacing between two graphene sheets. This minimum spacing is by symmetry twice the value for the equilibrium positions for a single graphene sheet and is such that the atom/ion undergoes no net force. The same methodology together with basic statistical mechanics are also employed to investigate the diffusion of the atom/ion from a central location to the edge of the graphene sheet at different temperatures. The results presented in this Letter are consistent with a similar study adopting a molecular dynamics simulation approach. Possible applications of the present study might include the development of future drug delivery systems and future high-performance alkali battery design using nanomaterials as components. In this Letter, the authors invéstigate the interaction of various atoms/ions with a graphene sheet and two parallel graphene sheets using the continuous approximation and the 6-12 Lennard-Jones potential. The authors assume that the carbon atoms are smeared across the surface of the graphene sheet so that the total interaction between the single atom/ion and the graphene sheet can be approximated by a surface integration over the graphene sheet. They determine the equilibrium position for the atom/ion on the surface of the graphene sheet and the minimum intermolecular spacing between two graphene sheets. This minimum spacing is by symmetry twice the value for the equilibrium positions for a single graphene sheet and is such that the atom/ion undergoes no net force. The same methodology together with basic statistical mechanics are also employed to investigate the diffusion of the atom/ion from a central location to the edge of the graphene sheet at different temperatures. The results presented in this Letter are consistent with a similar study adopting a molecular dynamics simulation approach. Possible applications of the present study might include the development of future drug delivery systems and future high-performance alkali battery design using nanomaterials as components.

An Analytical Model for Adsorption and Diffusion of Atoms/Ions on Graphene Surface

“…Furthermore, via the equilibrium equations of lithiumion in the -direction, * ( * , * ) = 0, the equilibrium height 0 at three adsorption sites can be calculated, which is 0.241717 nm, 0.248800 nm, and 0.249502 nm, respectively. Compared with the results in the literature [30], there is a good agreement. The equilibrium height is very important for the design of lithium-ion battery based on graphene electrode materials, which can be used in predicting the minimum interlayer spacing 2 0 of two parallel graphene sheets so that the embedded Li 1+ undergoes no net force.…”

“…In this work, several kinds of metal atoms and ions are selected, including Au, Pt, Mn 2+ , Na 1+ , and Li 1+ . If the L-J potential parameters for these atoms/ions are specified [30][31][32], the interaction potential of these atoms/ions can be obtained in terms of the position vector above the graphene surface. For a lithium-ion, the L-J potential parameters can be specified as * = 1.005 and * = 0.983.…”

“…For example, the graphene is assumed to be infinite, perfect, and flat; moreover, the influence of temperature is not taken into account. In fact, edge effect, temperature, defect and corrugation of graphene, and so forth can affect the adsorption and diffusion of atom/ion [30,[36][37][38][39][40]. Therefore, these factors will be considered in our future works.…”

Mathematical modeling of interaction energies between nanoscale objects: A review of nanotechnology applications

“…Ions are atoms or molecules in which the total number of electrons does not equal the total number of protons, giving the atom a net positive or negative electrical charge. On using the applied mathematical approach, Chan and Hill 75,76 investigate the interaction energy between various types of atoms and ions, namely, Mn 2 + , Au, Pt, Na 1 + , and Li 1 + on graphene sheet. These authors determine the equilibrium position for the atom/ion on the surface of the graphene sheet and the minimum intermolecular spacing between two graphene sheets.…”

Effect of nitrogen or boron impurities on the mechanical and vibrational properties of graphene nanosheets: a molecular dynamics approach

“…Chan and Hill [25] investigated the interaction of various atoms/ions with a graphene sheet and two parallel graphene sheets using the Lennard–Jones potential.…”