Related papers: Ab initio study of edge effect on relative motion …
We demonstrate a novel cross-sectional deformation, called the radial corrugation, of multi-walled carbon nanotubes (MWNTs) under hydrostatic pressure. Theoretical analyses based on the continuum elastic approximation have revealed that…
We calculate the van der Waals energy of a C60 molecule when it is encapsulated in a single-walled carbon nanotube with discrete atomistic structure. orientational degrees of freedom and longitudinal displacements of the molecule are taken…
We examine the effect of van der Waals (vdW) interactions between atomic force microscope (AFM) tips and individual carbon nanotubes (CNTs) supported on SiO2. Molecular dynamics (MD) simulations reveal how CNTs deform during AFM…
The heat flux autocorrelation functions of carbon nanotubes (CNTs) with different radius and lengths is calculated using equilibrium molecular dynamics. The thermal conductance of CNTs is also calculated using the Green-Kubo relation from…
Carbon nanotubes (CNTs) have attracted increasing attention because of their unique structural, mechanical, and electronic properties. Surface chemistry modifications are also useful and critical to manipulate the adsorptive properties of…
The van der Waals and Casimir interactions of a hydrogen atom (molecule) with a single-walled and a multiwalled carbon nanotubes are compared. It is shown that the macroscopic concept of graphite dielectric permittivity is already…
The electronic spectra for double-wall zigzag and armchair nanotubes are found. The influence of nanotube curvatures on the electronic spectra is also calculated. Our finding that the outer shell is hole doped by the inner shell is in the…
We have measured the differential conductance dI/dV of individual multi-wall carbon nanotubes (MWNT) of different lengths. A cross-over from wire-like (long tubes) to dot-like (short tubes) behavior is observed. dI/dV is dominated by random…
Dielectric properties of carbon nanotubes (CNT) are calculated with taking into account the deviation of carbon valence electrons from to be placed exactly on the CNT surface. The results show difference to the usually applied 2D electron…
Dynamics of magnetization domain walls (DWs) in thin ferromagnetic nanotubes subject to longitudinal external fields is addressed analytically in the regimes of strong and weak penalization. Explicit functional forms of the DW profiles and…
Carbon nanotubes are a good realization of one-dimensional crystals where basic science and potential nanodevice applications merge. Defects are known to modify the electrical resistance of carbon nanotubes. They can be present in as-grown…
The strain energies in straight and bent single-walled carbon nanotubes (SWNTs) are calculated by taking account of the total energy of all the occupied band electrons. The obtained results are in good agreement with previous theoretical…
The intrinsic mechanical strength of single-walled carbon nanotubes (SWNTs) within the diameter range of 0.3-0.8 nm has been studied based on ab initio density functional theory calculations. In contrast to predicting "smaller is stronger…
The goal of this PhD thesis was to characterize the properties of friction in nanotubes and from a more general point of view the understanding of the microscopic origin of friction. Indeed, the relative simplicity of the system allows us…
Interactions between atoms of bound single-walled carbon nanotubes (SWNTs) are known to cause measurable distortion to the tube's original circular cross-section frame. High-resolution transmission electron microscope (TEM) investigation…
We present the results of analytical study and Molecular Dynamics simulation of low energy nonlinear non-stationary dynamics of single-walled carbon nanotubes (CNTs). New phenomena of intensive energy exchange between different parts of CNT…
The importance of finite-size effects for the electronic structure of long zigzag and armchair carbon nanotubes is studied. We analyze the electronic structure of capped (6,6), (8,0), and (9,0) single walled carbon nanotubes as a function…
We investigate the effect of curvature on the energy and stability of domain wall configurations in curved cylindrical nanotubes and nanowires. We use micromagnetic simulations to calculate the phase diagram for the transverse wall (TW) and…
We have developed a pair-potential approach for the evaluation of van der Waals interaction between carbon nanotubes in bundles. Starting from a continuum model, we show that the intertube modes range from $5 cm^{-1}$ to $60 cm^{-1}$. Using…
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…