相关论文: Exo-hydrogenated Single Wall Carbon Nanotubes

The effects of partial hydrogenation on the structure and electronic properties of boron nitride nanotubes are investigated via density functional theory calculations. We find that the structure of the nanotube may considerably deform…

Deformations of single-wall carbon nanotubes are investigated within the tight-binding model with deformation-dependent hopping energies. We show that the nanotubes tend to twist and shrink spontaneously at zero temperature. The explicit…

The thermoelectric properties of two typical SiGe nanotubes are investigated using a combination of density functional theory, Boltzmann transport theory, and molecular dynamics simulations. Unlike carbon nanotubes, these SiGe nanotubes…

Electronic states in nanographite ribbons with zigzag edges are studied using the extended Hubbard model with nearest neighbor Coulomb interactions. The electronic states with the opposite electric charges separated along both edges are…

A mechanically bistable single-walled carbon nanotube can act as a variable-shaped capacitor with a voltage-controlled transition between collapsed and inflated states. This external control parameter provides a means to tune the system so…

We have studied the electronic structure and charge-carrier dynamics of individual single-wall carbon nanotubes (SWNTs) and nanotube ropes using optical and electron-spectroscopic techniques. The electronic structure of semiconducting SWNTs…

A recent claim of superfluid behaviour of parahydrogen adsorbed inside armchair carbon nanotubes [M. Rossi and F. Ancilotto, Phys. Rev. B 94, 100502 (2016)] is disproven by means of first principle computer simulations. Conclusive numerical…

We calculate the exciton binding energy in single-walled carbon nanotubes with narrow band gaps, accounting for the quasi-relativistic dispersion of electrons and holes. Exact analytical solutions of the quantum relativistic two-body…

In their tubelike phase, nanowire-adsorbed polymers exhibit strong structural similarities to morphologies known from single-walled carbon (hexagonal) and boron (triangular) nanotubes. Since boron/boron nitride tubes require some disorder…

The self-assembly mechanism of one-end-open carbon nanotubes (CNTs) suspended in an aqueous solution was studied by molecular dynamics simulations. It was shown that two one-end-open CNTs with different diameters can coaxially self-assemble…

Nanoribbons (nanographite ribbons) are carbon systems analogous to carbon nanotubes. We characterize a wide class of nanoribbons by a set of two integers $<p,q>$, and then define the width $w$ in terms of $p$ and $q$. Electronic properties…

We have studied the microscopic dynamics of hydrogen adsorbed to bundles of single walled carbon nanotubes using inelastic neutron scattering. Evidence is obtained for much higher storage capacities in chemically treated compared to as…

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 report the one-electron spectrum and eigenstates of infinite achiral and chiral $(2m,m)$ carbon nanotubes found by using the analytic solution to the Schr\"odinger equation for the tight-binding H\"uckel-type Hamiltonian. With the help…

Atomic models of quasi-one-dimensional 1D vanadium oxide nanostructures - nanotubes of various morphology (cylinder or scroll-like) formed by rolling (010) single layers of V2O5 are constructed and their electronic properties are studied…

We performed first principles calculations on work functions of single wall carbon nanotubes (SWNTs), which can be divided into two classes according to tube diameter (D). For class I tubes (D > 1 nm), work functions lie within a narrow…

The end section of a carbon nanotube, cut by acid treatment, contains hydrophillic oxygen groups. Water molecules can self-assemble around these groups to seal off a carbon nanotube and form an "aqueous valve". Molecular dynamics…

We derive an effective low-energy theory for metallic (armchair and non-armchair) single-wall nanotubes in the presence of an electric field perpendicular to the nanotube axis, and in the presence of magnetic fields, taking into account…

We consider the effects of Coulomb interactions on single-wall carbon nanotubes using an on-site Hubbard interaction, u. For the (N,N) armchair tubes the low energy theory is shown to be identical to a 2-chain Hubbard model at half-filling,…

Sorbent materials are a promising alternative to advance hydrogen storage technologies. The general disadvantage is the relatively weak solid-gas interaction and adsorption energy, providing low gravimetric and volumetric capacities and…