相关论文: Pressure effects on bond lengths and shape of zigz…

We use a simple picture based on the $\pi$ electron approximation to study the bandgap variation of carbon nanotubes with uniaxial and torsional strain. We find (i) that the magnitude of slope of bandgap versus strain has an almost…

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…

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…

We report the results of a model calculation for studying the effects of hydrostatic pressure on a bunch of carbon nanotubes. At pressures that we work with, the deformation in axial direction comes out to be negligibly small. We find that…

Nano-diameter tubules made of folded graphitic sheets have drawn the attention of physicists ever since the advent of fullerene research. These are interesting because of their conductivity (depends upon chirality) as well as their…

In this paper we report a theoretical study of the effects of the presence of boron in growing carbon nanotubes. We employ a well established Tight Binding model to describe the interactions responsible for the energetics of these systems,…

We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the number…

Nonchiral single wall carbon nanotubes with an "armchair" wrapping are theoretically predicted to be conducting, and high purity samples consisting predominantly of these tubes exhibit metallic behavior with an intrinsic resistivity which…

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…

The present paper investigates the cross-sectional morphology of Multiwalled Carbon Nanotubes (MWNTs) restrained radially and circumferentially by an infinite surrounding elastic medium, subjected to uniform external hydrostatic pressure.…

The energy band gap structure and stability of (3,3) and (10,10) nanotubes have been comparatively investigated in the frameworks of the traditional form of the Su-Schrieffer-Heeger (SSH) model and a toy model including the contributions of…

The pressure response of double-wall carbon nanotubes has been investigated by means of Raman spectroscopy up to 10 GPa. The intensity of the radial breathing modes of the outer tubes decreases rapidly but remain observable up to 9 GPa,…

Recent studies of single-walled carbon nanotubes (CNTs) in aqueous media have showed that water can significantly affect the tube mechanical properties. CNTs under hydrostatic compression can preserve their elastic properties up to large…

Based on a numerical ab initio study, we discuss a structure model for a broad boron sheet, which is the analog of a single graphite sheet, and the precursor of boron nanotubes. The sheet has linear chains of sp hybridized sigma bonds lying…

We investigate experimentally the transport properties of single-walled carbon nanotube bundles as a function of temperature and applied current over broad intervals of these variables. The analysis is performed on arrays of nanotube…

Single-walled carbon nanotubes (SWNTs) have many interesting properties; they may be metallic or semiconducting depending on their diameter and helicity of the graphene sheet. Hydrostatic or quasi-hydrostatic high pressures can probe many…

The effect of pressure on the hexagonal close-packed structure of titanium is investigated. The lattice parameters of the equilibrium structure were determined in terms of the Gibbs free energy using the Epitaxial Bain Path method. When…

We study the effect of torsional deformations on the electronic properties of single-walled transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five select armchair and zigzag TMD nanotubes, we perform…

Strain rate and temperature dependence of the tensile strength of single-walled carbon nanotubes has been investigated with molecular dynamics simulations. The tensile failure or yield strain is found to be strongly dependent on the…

We present {\it ab initio} calculations of the magnetic susceptibility and of the $^{13}$C chemical shift for carbon nanotubes, both isolated and in bundles. These calculations are performed using the recently proposed gauge-including…