Ab initio study of topological defects in single walled carbon nanotubes and their effect on gas sensing mechanism

Srirangarajan, Aarti; Kahaly, Mousumi Upadhyay

doi:10.1109/escinano.2010.5701057

Cited by 2 publications

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“…5a and 5b). These results are in agreement with previous works where the adsorption of CO2 on pristine CNTs for other positions was calculated too [9], [23][24]. Table No. 2 Results of adsorption energy for pristine CNT (6,6) with different positions of the CO2 molecule.…”

Section: Adsorption Of Co2 On Pristine (66) Cntsupporting

confidence: 93%

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Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO₂

Merlano

Garay

Pérez

et al. 2017

J. Phys.: Conf. Ser.

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Abstract. In this work the effect of doping with aluminum (Al) and boron (B) an armchair (6,6) carbon nanotube on its sensibility to carbon dioxide (CO2) for possible application in sensors of this gas was studied. Using firstprinciples calculations within the framework of the density functional theory (DFT), adsorption energies were obtained in the cases when the molecule is initially perpendicular to the surface of the nanotube, near the dopant atom, and located above a carbon atom of the nanotube, above a C-C bond, or directly above the center of a hexagon. It was found that doping with Al does not improve the adsorption of the molecule compared to the pristine nanotube. However, doping with B slightly favors the adsorption for some of the considered positions. The results suggest that B doping might be an acceptable option in the design and construction of nano devices for CO2 detection.

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Section: Adsorption Of Co2 On Pristine (66) Cntsupporting

confidence: 93%

“…Furthermore, they also have some advantages such as low power consumption, operation at room temperature, and size and weight reduction [9][10][11][12][13][14].…”

Section: Introductionmentioning

confidence: 99%

Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO₂

Merlano

Garay

Pérez

et al. 2017

J. Phys.: Conf. Ser.

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Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis

et al. 2015

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First-principles analysis based on density functional theory was performed to compute the electronic and transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide. A chiral (4,1) carbon nanotube was found to become less metallic as the number of hydrogen cyanide molecules nearby increased. When there were a sufficient number of hydrogen cyanide molecules close to the nanotube, it became semiconducting. This metallic to semiconducting transformation of the nanotube was verified by analyzing its conductance and current as a function of the number of molecules of hydrogen cyanide present. The conductivity of the carbon nanotube was very high when no hydrogen cyanide molecules were present, but decreased considerably when even just a single hydrogen cyanide molecule approached the surface of the nanotube.

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Ab initio study of topological defects in single walled carbon nanotubes and their effect on gas sensing mechanism

Abstract: Carbon Nanotubes based sensors are gammg popularity due to their high selectivity, sensitivity, fast response and recovery time, low operating temperatures and low power

Cited by 2 publications

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Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO₂

Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO₂

Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis

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Ab initio study of topological defects in single walled carbon nanotubes and their effect on gas sensing mechanism

Abstract: Carbon Nanotubes based sensors are gammg popularity due to their high selectivity, sensitivity, fast response and recovery time, low operating temperatures and low power

Cited by 2 publications

References 0 publications

Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO2

Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO2

Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis

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Product

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Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO₂

Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO₂