相关论文: Bandgap opening in metallic carbon nanotubes due t…
The electrical conductivity of metallic carbon nanotubes (CNTs) quickly saturates with respect to bias voltage due to scattering from a large population of optical phonons. Decay of these dominant scatterers in pristine CNTs is too slow to…
We perform ab initio calculations of charged graphene and single-wall carbon nanotubes (CNTs). A wealth of electromechanical behaviors is obtained: (1) Both nanotubes and graphene expand upon electron injection. (2) Upon hole injection,…
The temperature dependence of the band gap of semiconducting single-wall carbon nanotubes (SWNTs) is calculated by direct evaluation of electron-phonon couplings within a ``frozen-phonon'' scheme. An interesting diameter and chirality…
On the basis of the spin-polarized density functional theory calculations, we demonstrate that partially-open carbon nanotubes (CNTs) observed in recent experiments have rich electronic and magnetic properties which depend on the degree of…
We theoretically studied the electronic and electrical properties of metallic and semiconducting peapods with encapsulated C_{60} (C_{60}@CNT) as a function of the carbon nanotube (CNT) diameter. For exothermic peapods (CNT diameter > 11.8…
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 atomic %), the defect state in a…
Through magnetic linear dichroism spectroscopy, the magnetic susceptibility anisotropy of metallic single-walled carbon nanotubes has been extracted and found to be 2-4 times greater than values for semiconducting single-walled carbon…
We theoretically investigate the influence of defect-induced long-range deformations in carbon nanotubes on their electronic transport properties. To this end we perform numerical ab-initio calculations using a density-functional-based…
By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for…
We present results of extensive theoretical studies concerning stability, morphology, and band structure of single wall carbon nanotubes (CNTs) covalently functionalized by -CHn(for n=2,3,4),-NHn(for n=1,2,3,4),-COOH and -OH groups. Our…
In this work, we investigate the electrical conductivity of carbon nanotubes (CNTs), with a particular focus on the effects of doping. Using a first-principles approach, we study the electronic structure, phonon dispersion, and…
Ultra long linear carbon chains of more than 6000 carbon atoms have recently been synthesized within double-walled carbon nanotubes, and they show a promising new route to one--atom--wide semiconductors with a direct band gap. Theoretical…
In weakly buckled carbon nanotubes, the kink is an open, ovalized constriction where molecular-sized analytes and ions can pass. Moreover, in semiconducting tubes, the kink has an electronic bound state within the bandgap. This state is…
A density functional theory study of the structural and electronic properties and relative stability of narrow SP3 silicon nanotubes of different growth orientations is presented. All nanotubes studied and their corresponding wire…
Carbon nanotubes (CNT) have a very large application potential in the rapid developing field of molecular electronics. Infinite single-wall metallic CNTs have theoretically a conductance of 4e2/h because of the two electronic bands crossing…
The stability and properties of the monovacancy and the divacancy in single-walled carbon nanotubes (CNTs) are addressed by spin-density functional calculations. We study these defects in four nanotubes, the armchair (6,6) and (8,8) and the…
In recent experiments, unprecedentedly large values for the conductivity of electrolytes through carbon nanotubes (CNTs) have been measured, possibly owing to flow slip and a high pore surface charge density whose origin is still unknown.…
Downsizing well-established materials to the nanoscale is a key route to novel functionalities, in particular if different functionalities are merged in hybrid nanomaterials. Hybrid carbon-based hierarchical nanostructures are particularly…
The high aspect ratio of carbon nanotubes makes them prone to bending. To know how bending affects the tubes is therefore crucial for tube identification and for electrical component design. Very few studies, however, have investigated…
For a capacitor made of a semiconducting carbon nanotube (CNT) suspended above a metallic gate, Coulomb correlations between individual electrons can lead to a capacitance that is much larger than the geometric capacitance. We argue that…