Band gap opening and modulating are critical in dictating the functionalities of single walled carbon nanotubes (SWCNTs) in a broad array of nano-devices. Using first-principles density functional theory calculations, a class of semiconducting armchair SWCNTs with a distinctive BN line defect are studied, showing a super capacity to open the band gap of (4, 4) SWCNT to as large as 0.86 eV, whil...

The formation of monodisperse, tunable sized, alloyed nanoparticles of Ni, Co, or Fe with Pt and pure Pt nanoparticles attached to carbon nanotubes has been investigated. Following homogeneous nucleation, nanoparticles attach directly to nonfunctionalized single-walled and multi-walled carbon nanotubes during nanoparticle synthesis as a function of ligand nature and the nanoparticle work functi...

We have investigated the electronic structure and carrier mobility of armchair and zigzag single-walled MoS₂ nanotubes using density functional theory combined with Boltzmann transport method with relaxation time approximation. It is shown that armchair nanotubes are indirect bandgap semiconductors, while zigzag nanotubes are direct ones. The band gaps of single-walled MoS₂ nanotubes are along ...

In this article, the influence of various vacancy defects on the Young’s modulus of carbon nanotube (CNT) - reinforcement polymer composite in the axial direction is investigated via a structural model in ANSYS software. Their high strength can be affected by the presence of defects in the nanotubes used as reinforcements in practical nanocomposites. Molecular structural mechanics (MSM)/finite ...

For the single-wall carbon nanotubes conducting in the simplest tight binding model, the complete set of line group symmetry based quantum numbers for the bands crossing at Fermi level are given. Besides linear (k), helical (k̃ and angular momenta, emerging from roto-translational symmetries, the parities of U axis and (in the zig-zag and armchair cases only) mirror planes appear in the assignat...

In this paper, we study the interfacial friction of water at graphitic interfaces with various topologies, water between planar graphene sheets, inside and outside carbon nanotubes, with the goal to disentangle confinement and curvature effects on friction. We show that the friction coefficient exhibits a strong curvature dependence; while friction is independent of confinement for the graphene...

the physical adsorption of hydrogen sulfide and carbon dioxide gases on the zigzag (5,0) carbon nanotubes doped with nitrogen was investigated through the application of b3lyp/6-31g* at the level of theory on gaussian 03 software. a variety of stable and high abundance structures of nitrogen doped carbon nanotubes were considered in order to study the interaction between the mentioned gases in ...

We investigate the nitrogen substitutional impurity in semiconducting zigzag and metallic armchair single-wall carbon nanotubes using ab initio density functional theory. At low concentrations (less than 1 at. %), the defect state in a semiconducting tube becomes spatially localized and develops a flat energy level in the band gap. Such a localized state makes the impurity site chemically and e...

A combination of ab initio simulations and linear-scaling Green’s functions techniques is used to analyze the transport properties of long (up to one micron) carbon nanotubes with realistic disorder. The energetics and the influence of single defects (monoand di-vacancies) on the electronic and transport properties of single-walled armchair carbon nanotubes are analyzed as a function of the tub...