期刊
SURFACE SCIENCE
卷 717, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.susc.2021.121998
关键词
Carbon nanotubes; DFT; Explosives; Functionalization; Gas sensors
资金
- Office of Naval Research [N00014-16-1-2357]
- Department of Defense High Performance Computing Modernization Program [ONRDC40983493]
- Texas Advanced Computing Center at the University of Texas at Austin [G-815029]
Single molecule detection systems are of great practical interest in applications requiring ultra-sensitive measurements, such as disease detection or explosives trace detection. Carbon nanotube sensors are being studied for their sensitivity, but a lack of selectivity has been a longstanding obstacle in developing ultra-sensitive systems. Ab initio modeling of functionalized semiconducting CNT arrays shows promise in sensitive and selective explosives detection.
Single molecule detection systems are of considerable practical interest in sensing applications, such as disease detection or transient kinetics monitoring, where ultra-sensitive measurements are needed. Trace detection of explosives is an application where the mere presence, not necessarily the concentration, of an analyte is cause for concern. As in many other sensing applications, carbon nanotube (CNT) based devices are under study for single molecule detection systems, motivated by interest in reducing the size, cost, and power requirements of current sensing systems. Although CNT sensors have been shown to be highly sensitive to some analytes, a longstanding obstacle to the development of ultra-sensitve CNT sensors has been their lack of selectivity. Ab initio modeling of functionalized semiconducting CNT arrays suggests that they offer sensitive and selective explosives detection, capable of distinguishing explosives from common background gases, distinguishing nitroaromatic from nitramine explosives, and discriminating among distinct nitramine explosives with very similar structures.
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