the effective parameters of (5, 0) and (5, 5) single-wall carbon nanotubes during the interaction with carbon dioxide as sensors are determined. the interaction of carbon dioxide  molecules with internal and external walls of the nanotubes is studied using gaussian 03 coding by density functional theory (dft) at the b3lyp/6-311g level of theory. co2 rotation around tube axles vertically and par...

Multifunctional material brings many interesting issues because of various potential device applications. Using first principles calculations, we predict that the graphitic carbon nitride (g-C4N3) nanotubes can display multifunctional properties for both spintronics and optical device applications. Very interestingly, armchair tubes (n, n) with n = 2, 3, 4, 5, 6 and (5, 0) zigzag tubes are foun...

– We propose a method to modulate the bandgaps in quasi-metallic carbon nanotubes using a transverse electric field. Unlike previous investigations, we include curvature effects of the nanotubes by incorporating both πand σ-orbitals in our tight-binding calculations. The calculations show that the small curvature-induced bandgaps decrease quadratically with electric field amplitude to zero. As ...

The electronic properties of deformed armchair carbon nanotubes are modeled using constraint free density functional tight binding molecular dynamics simulations. Independent from CNT diameter, deforming path can be divided into three regimes. In the first regime, the nanotube deforms with negligible force. In the second one, there is significantly more resistance to deforming with the force be...

Submitted for the MAR10 Meeting of The American Physical Society A hybrid density functional study of double walled armchair SiC nanotubes1 KAPIL ADHIKARI, ASOK RAY, Department of Physics, University of Texas Arlington — As a continuation of our studies of single walled SiC nanotubes,2 we report here a systematic study of double walled armchair type1 SiC nanotubes using the finite cluster appro...

In this Letter, we demonstrate a strong dependence of the electrostatic deformation of doubly clamped single-walled carbon nanotubes on both the field strength and the tube length, using molecular simulations. Metallic nanotubes are found to be more sensitive to an electric field than semiconducting ones of the same size. For a given electric field, the induced deformation increases with tube l...

A systematic study of vacancies in single-walled carbon nanotubes and boron nitride nanotubes was carried out. First principles calculations within the framework of density functional theory using the CASTEP code are used to optimize fully the geometries of the systems. The generalized gradient approximation is used for the exchange-correlation functional. We find that the pristine single-walle...

perhaps the more interesting nanostructures with large application potential, from transistors to probes, are carbon nanotubes. one of the most widely uses of these nanostructures are their applications as gas detector, which is an important application in the field se of environmental technologies. the present work studies the adsorption of carbon monoxide on a (6, 6) armchair carbon nanotube ...

by employing the theoretical method based on tight-binding, we study electronic band structure of single-wall carbon nanotube (cnt) superlattices, which the system is the made of the junction between the zigzag and armchair carbon nanotubes. exactly at the place of connection, it is appeared the pentagon–heptagon pairs as topological defect in carbon hexagonal network. the calculations are base...