Tunnel junction sensing of TATP explosive at the single-molecule level
Само за регистроване кориснике
2023
Чланак у часопису (Објављена верзија)
,
Authors
Метаподаци
Приказ свих података о документуАпстракт
Triacetone triperoxide (TATP) is a highly potent homemade explosive commonly used in terrorist
attacks. Its detection poses a significant challenge due to its volatility, and the lack of portability of
current sensing techniques. To address this issue, we propose a novel approach based on singlemolecule TATP detection in the air using a device where tunneling current in N-terminated carbonnanotubes nanogaps is measured. By employing the density functional theory combined with the nonequilibrium Green’s function method, we show that current of tens of nanoamperes passes through
TATP trapped in the nanogap, with a discrimination ratio of several orders of magnitude even against
prevalent indoor volatile organic compounds (VOCs). This high tunneling current through TATP’s highest
occupied molecular orbital (HOMO) is facilitated by the strong electric field generated by N–C polar
bonds at the electrode ends and by the hybridization between TATP and the electrodes, driven by oxygen at...oms within the probed molecule. The application of the same principle is discussed for graphene
nanogaps and break-junctions.
Кључне речи:
DFT / NEGF / explosive detection / Triacetone Triperoxide / TATPИзвор:
Physical Chemistry Chemical Physics, 2023, 25, 39, 26648-26658Издавач:
- RSC
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200053 (Универзитет у Београду, Институт за мултидисциплинарна истраживања) (RS-MESTD-inst-2020-200053)
- NanoTools for Ultra Fast DNA Sequencing (EU-FP7-214840)
- Swiss National Science Foundation (SCOPES project No. 152406)
Институција/група
Institut za multidisciplinarna istraživanjaTY - JOUR AU - Tomović, Aleksandar AU - Miljkovic, Helena AU - Dražić, Miloš AU - Jovanović, Vladimir P. AU - Žikić, Radomir PY - 2023 UR - http://rimsi.imsi.bg.ac.rs/handle/123456789/2148 AB - Triacetone triperoxide (TATP) is a highly potent homemade explosive commonly used in terrorist attacks. Its detection poses a significant challenge due to its volatility, and the lack of portability of current sensing techniques. To address this issue, we propose a novel approach based on singlemolecule TATP detection in the air using a device where tunneling current in N-terminated carbonnanotubes nanogaps is measured. By employing the density functional theory combined with the nonequilibrium Green’s function method, we show that current of tens of nanoamperes passes through TATP trapped in the nanogap, with a discrimination ratio of several orders of magnitude even against prevalent indoor volatile organic compounds (VOCs). This high tunneling current through TATP’s highest occupied molecular orbital (HOMO) is facilitated by the strong electric field generated by N–C polar bonds at the electrode ends and by the hybridization between TATP and the electrodes, driven by oxygen atoms within the probed molecule. The application of the same principle is discussed for graphene nanogaps and break-junctions. PB - RSC T2 - Physical Chemistry Chemical Physics T1 - Tunnel junction sensing of TATP explosive at the single-molecule level EP - 26658 IS - 39 SP - 26648 VL - 25 DO - 10.1039/d3cp02767h ER -
@article{ author = "Tomović, Aleksandar and Miljkovic, Helena and Dražić, Miloš and Jovanović, Vladimir P. and Žikić, Radomir", year = "2023", abstract = "Triacetone triperoxide (TATP) is a highly potent homemade explosive commonly used in terrorist attacks. Its detection poses a significant challenge due to its volatility, and the lack of portability of current sensing techniques. To address this issue, we propose a novel approach based on singlemolecule TATP detection in the air using a device where tunneling current in N-terminated carbonnanotubes nanogaps is measured. By employing the density functional theory combined with the nonequilibrium Green’s function method, we show that current of tens of nanoamperes passes through TATP trapped in the nanogap, with a discrimination ratio of several orders of magnitude even against prevalent indoor volatile organic compounds (VOCs). This high tunneling current through TATP’s highest occupied molecular orbital (HOMO) is facilitated by the strong electric field generated by N–C polar bonds at the electrode ends and by the hybridization between TATP and the electrodes, driven by oxygen atoms within the probed molecule. The application of the same principle is discussed for graphene nanogaps and break-junctions.", publisher = "RSC", journal = "Physical Chemistry Chemical Physics", title = "Tunnel junction sensing of TATP explosive at the single-molecule level", pages = "26658-26648", number = "39", volume = "25", doi = "10.1039/d3cp02767h" }
Tomović, A., Miljkovic, H., Dražić, M., Jovanović, V. P.,& Žikić, R.. (2023). Tunnel junction sensing of TATP explosive at the single-molecule level. in Physical Chemistry Chemical Physics RSC., 25(39), 26648-26658. https://doi.org/10.1039/d3cp02767h
Tomović A, Miljkovic H, Dražić M, Jovanović VP, Žikić R. Tunnel junction sensing of TATP explosive at the single-molecule level. in Physical Chemistry Chemical Physics. 2023;25(39):26648-26658. doi:10.1039/d3cp02767h .
Tomović, Aleksandar, Miljkovic, Helena, Dražić, Miloš, Jovanović, Vladimir P., Žikić, Radomir, "Tunnel junction sensing of TATP explosive at the single-molecule level" in Physical Chemistry Chemical Physics, 25, no. 39 (2023):26648-26658, https://doi.org/10.1039/d3cp02767h . .