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The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)] is used to determine and…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
Fully atomistic molecular dynamics simulations were carried out to investigate how a liquid-like water droplet behaves when into contact with a nanopore formed by carbon nanotube arrays. We have considered different tube arrays, varying the…
Using a tight-binding model and some well-known approaches and methods based on Green's function theory and Landauer formalism, we numerically investigate the conductance properties and I-V characteristics of zigzag single-walled BCN alloy…
The chemisorption of atomic hydrogen on the single-walled armchair carbon nanotube is studied with ab initio calculations. A single H atom is found to be chemisorbed on both the inside and outside wall of the nanotube. The binding energy of…
We study the electronic structure and transport properties of zigzag and armchair monolayer molybdenum disulfide nanoribbons using an 11-band tight-binding model that accurately reproduces the material's bulk band structure near the band…
We demonstrate an optically active nanotube-hybrid material by functionalizing single-wall nanotubes with an azo-based chromophore. Upon UV illumination, the conjugated chromophore undergoes a cis-trans isomerization leading to a charge…
Angular perturbations modify the band structure of armchair (and other metallic) carbon nanotubes by breaking the tube symmetry and may induce a metal-semiconductor transition when certain selection rules are satisfied. The symmetry…
Optical and electronic phenomena in solids arise from the behaviour of electrons and holes (unoccupied states in a filled electron sea). Electron-hole symmetry can often be invoked as a simplifying description, which states that electrons…
Analytical solutions of the edge states were obtained for the (N, 0) type carbon nanotubes with distorted ending bonds. It was found that the edge states are mixed via the distortion. The total energies for N=5 and N>=7 are lower in the…
We propose an experimentally viable setup for the realization of one-dimensional ultracold atom gases in a nanoscale magnetic waveguide formed by single doubly-clamped suspended carbon nanotubes. We show that all common decoherence and atom…
We have calculated the effects of structural distortions of armchair carbon nanotubes on their electrical transport properties. We found that the bending of the nanotubes decreases their transmission function in certain energy ranges and…
We have investigated the effects of the interfacial bond arrangement on the electronic transport features of metal-nanotube-metal systems. The transport properties of finite, defect-free armchair and zigzag single-walled carbon nanotubes…
The extraordinary one-dimensional properties of carbon nanotubes have captivated scientists and engineers since their discovery in the early 1990s. In particular, semiconducting single-wall carbon nanotubes (SWCNTs) are highly promising for…
We derive a low-energy effective model of metallic zigzag carbon nanotubes at half filling. We show that there are three important features characterizing the low-energy properties of these systems: the long-range Coulomb interaction,…
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…
Carbon nanotubes are of central importance for applications in nano-electronics thanks to their exceptional transport properties. They can be used as sensors, for example in biological applications, provided that they are functionalized to…
In a recent paper Liang {\it et al.} [Nature {\bf 411}, 665 (2001)] showed experimentally, that metallic nanotubes, strongly coupled to external electrodes, may act as coherent molecular waveguides for electronic transport. The experimental…
The robustness of topological materials against disorder and defects is presumed but has not been demonstrated explicitly in realistic systems. In this work, we use state-of-the-art density functional theory and recursive nonequilibrium…
We study theoretically the electronic structure, transport and optical properties for a zigzag single-wall carbon nanotube connected to two normal conductor leads under the irradiation of an external electromagnetic field at low…