Research Article

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2010, 3: 472–480

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https://doi.org/10.1007/s12274-010-0007-7

Configuration-Sensitive Molecular Sensing on Doped Graphene Sheets

John Russell and Petr Král ()

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Department of Chemistry, University of Illinois at Chicago, Chicago, IL 60607, USA

Keywords: Molecular sensing, enantiomer, graphene, functionalization, molecular dynamics
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We show by molecular dynamics simulations that configuration-sensitive molecular spectroscopy can be realized on optimally doped graphene sheets vibrated by an oscillatory electric field. High selectivity of the spectroscopy is achieved by maximizing Coulombic binding between the detected molecule and a specific nest, formed for this molecule on the graphene sheet by substituting selected carbon atoms with boron and nitrogen dopants. One can detect binding of different isomers to the nest from the frequency shifts of selected vibrational modes of the combined system. As an illustrative example, we simulate detection of hexanitrostilbene enantiomers in chiral nests formed on graphene.
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Configuration-Sensitive Molecular Sensing on Doped Graphene Sheets. Nano Res. 2010, 3: 472–480 https://doi.org/10.1007/s12274-010-0007-7

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