Journal
SMALL
Volume 10, Issue 4, Pages 774-781Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/smll.201301225
Keywords
DNA sequencing; molecular sensing; carbon nanotube; electron tunneling; first-principles calculations
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Funding
- EDISON Program [2012M3C1A6035684]
- Basic Science Research Grant [2012R1A1A2044793]
- Nano-Material Technology Development Program [2012M3A7B4049888]
- National Research Foundation
- Ministry of Science, ICT, and Future Planning of Korea
- National Research Foundation of Korea [2012R1A1A2044793, 2012M3C1A6035684, 2012M3A7B4049888, 2013H1A2A1033646] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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N-doped capped carbon nanotube (CNT) electrodes applied to DNA sequencing are studied by first-principles calculations. For the face-on nucleobase junction configurations, a conventional conductance ordering is obtained where the largest signal results from guanine according to its high highest occupied molecular orbital (HOMO) level, whereas for the edge-on counterparts a distinct conductance ordering is observed 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.
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