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Modelling interaction of atoms and ions with graphene

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dc.contributor.authorChan, Y.
dc.contributor.authorHill, J.
dc.date.issued2010
dc.description.abstractIn 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.
dc.description.statementofresponsibilityY. Chan and J.M. Hill
dc.identifier.citationMicro and Nano Letters, 2010; 5(5):247-250
dc.identifier.doi10.1049/mnl.2010.0058
dc.identifier.issn1750-0443
dc.identifier.issn1750-0443
dc.identifier.urihttp://hdl.handle.net/2440/63193
dc.language.isoen
dc.publisherThe Institution of Engineering and Technology
dc.rightsCopyright 2010 The Institution of Engineering and Technology
dc.source.urihttps://doi.org/10.1049/mnl.2010.0058
dc.subjectmodelling interaction
dc.subjectparallel graphene sheets
dc.subjectLennard/Jones potential
dc.subjectcarbon atoms
dc.subjectsurface integration
dc.subjectequilibrium position
dc.subjectminimum inter-molecular spacing
dc.subjectbasic statistical mechanics
dc.subjectmolecular dynamics simulation approach
dc.subjectdrug delivery systems
dc.subjectalkali battery design
dc.subjectnanomaterials
dc.titleModelling interaction of atoms and ions with graphene
dc.typeJournal article
pubs.publication-statusPublished

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