Existing theoretical literature suggests that defect-free, pristine carbon nanotubes (CNTs) interact weakly with many gas molecules like H{sub 2}O, CO, NH{sub 3}, H{sub 2}, and so on. The case of NH{sub 3} is particularly intriguing because this is in disagreement with experimentally observed changes in electrical conductance of CNTs upon exposure to these gases. In order to explain such discrepancy, we have carried out Density Functional Theory (DFT) investigations of the role of common atomistic defects in CNT (Stone-Wales, monovacancy, and interstitial) on the chemisorption of NH{sub 3}. Computed binding energies, charge transfer, dissociation barriers, and vibrational modes are compared with existing experimental results on electrical c...
The interaction of CO 2 to the interior and exterior walls of pristine and nitrogen-doped single-wal...
The gas-sensing properties of Pt-decorated carbon nanotubes (CNTs), which provide a foundation for t...
Carbon Nanotubes (CNTs) are generally nano-scale tubes comprising a network of carbon atoms in a cyl...
The sensing ability of metallic carbon nanotubes toward various gas species (NO2, NH3, CO, H2O, and ...
The use of nanoscale low-dimensional systems could boost the sensitivity of gas sensors. In this wor...
Using a combination of density functional theory and recursive Green's functions techniques, we pres...
We explore the electronic response of single-walled carbon nanotubes (SWNT) to trace levels of chemi...
et al.Designing nanoscale devices, such as gas sensors and thermal dissipators, is challenging at mu...
Adsorption of a single molecule of the gases, H2O, NH3 and HF inside and on the surface of a tube of...
AbstractAdsorption of a single molecule of the gases, H2O, NH3 and HF inside and on the surface of a...
In this study, a set of new analytical models to predict and investigate the impacts of gas adsorpti...
The electronic properties of single-walled carbon nanotubes (SWNTs) are sensitive to the gas molecul...
CNTs are one of the most significant achievements of nano-technology with important applications in ...
We use computational screening to systematically investigate the use of transition-metal-doped carbo...
Carbon nanotubes have been at the forefront of nanotechnology, leading not only to a better understa...
The interaction of CO 2 to the interior and exterior walls of pristine and nitrogen-doped single-wal...
The gas-sensing properties of Pt-decorated carbon nanotubes (CNTs), which provide a foundation for t...
Carbon Nanotubes (CNTs) are generally nano-scale tubes comprising a network of carbon atoms in a cyl...
The sensing ability of metallic carbon nanotubes toward various gas species (NO2, NH3, CO, H2O, and ...
The use of nanoscale low-dimensional systems could boost the sensitivity of gas sensors. In this wor...
Using a combination of density functional theory and recursive Green's functions techniques, we pres...
We explore the electronic response of single-walled carbon nanotubes (SWNT) to trace levels of chemi...
et al.Designing nanoscale devices, such as gas sensors and thermal dissipators, is challenging at mu...
Adsorption of a single molecule of the gases, H2O, NH3 and HF inside and on the surface of a tube of...
AbstractAdsorption of a single molecule of the gases, H2O, NH3 and HF inside and on the surface of a...
In this study, a set of new analytical models to predict and investigate the impacts of gas adsorpti...
The electronic properties of single-walled carbon nanotubes (SWNTs) are sensitive to the gas molecul...
CNTs are one of the most significant achievements of nano-technology with important applications in ...
We use computational screening to systematically investigate the use of transition-metal-doped carbo...
Carbon nanotubes have been at the forefront of nanotechnology, leading not only to a better understa...
The interaction of CO 2 to the interior and exterior walls of pristine and nitrogen-doped single-wal...
The gas-sensing properties of Pt-decorated carbon nanotubes (CNTs), which provide a foundation for t...
Carbon Nanotubes (CNTs) are generally nano-scale tubes comprising a network of carbon atoms in a cyl...