Configuration-sensitive molecular sensing on doped graphene sheets

Abstract

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.

Nanoscale ear drum: Graphene based nanoscale sensors

“…Wide graphene sheets were exposed to different types and amounts of molecules and molecular dynamics simulations were employed to treat these doping processes statistically. Our results are in agreement with similar ideas suggested by Russell and Kr al 27 in the understanding of the molecular configuration-sensitivity of graphene membranes. We demonstrate that the mass variation effect and information about the graphene-molecule interactions can be inferred through dynamical current-response functions and by means of the tunnelling current in a hypothetical (ac/dc)-NEMS device.…”

Highly sensitive protein sensor based on thermally-reduced graphene oxide field-effect transistor

“…There have been many reports of the synthesis [15][16][17][18][19] and properties [13,20] of graphene and its applications in FETs [21,22], gas sensors [23,24], transparent electrodes [25], batteries [26,27], and hydrogen storage [28]. A number of studies have reported the use of graphene for biomolecular detection [29][30][31][32][33][34][35][36][37].…”

NanoVelcro: Theory of Guided Folding in Atomically Thin Sheets with Regions of Complementary Doping

“…Similar doping strategies were proposed to achieve the selective docking of molecules. 59,60 We begin by examining the structural energetics of a graphene bilayer with a boron substitution in one layer and a nitrogen substitution in the other, as a function of the lateral offset between the dopants, within a 4 × 12√3 supercell. The ground state has the dopants in close proximity 58 as shown in Figure 2.…”

“…While ab initio calculations of doped monolayer and bilayer 2D systems − have been reported, the interaction between complementary dopants in adjacent layers has not yet been investigated as a mechanism of folding control. Similar doping strategies were proposed to achieve the selective docking of molecules. , …”