Distinct mechanisms of DNA sensing based on N-doped carbon nanotubes with enhanced conductance and chemical selectivity

Abstract

Carrying out first-principles calculations, we study N-doped capped carbon nanotube (CNT) electrodes applied to DNA sequencing. While we obtain for the face-on nucleobase junction configurations a conventional conductance ordering where the largest signal results from guanine according to its high highest occupied molecular orbital (HOMO) level, we extract for the edge-on counterparts a distinct conductance ordering where the low-HOMO thymine provides the largest signal. The edge-on mode is shown to operate based on a novel molecular sensing mechanism that reflects the chemical connectivity between N-doped CNT caps that can act both as electron donors and electron acceptors and DNA functional groups that include the hyperconjugated thymine methyl group.

* manuscript: 20 pages, 6 figures * table of contents entry: 1 page, 1 figure * supplementary information: 9 pages, 6 figures

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• Visualizing Individual Nitrogen Dopants in Monolayer Graphene
• Physical approaches to DNA sequencing and detection
• DNA nucleotide-specific modulation of μA transverse edge currents through a metallic graphene nanoribbon with a nanopore
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Cited by in corpus (4)

• Recent progress in atomistic simulation of electrical current DNA sequencing
• ssDNA sequencing by rectification
• Nitrogen doping of carbon nanoelectrodes for enhanced control of DNA translocation dynamics
• Convolutional network learning of self-consistent electron density via grid-projected atomic fingerprints