Related papers: A one-dimensional continuous model for carbon nano…
Carbon nanotubes (CNTs) make an ideal one-dimensional (1D) material platform for the exploration of exotic physical phenomena under extremely strong quantum confinement. The 1D character of electrons, phonons and excitons in individual CNTs…
The origin of the chirality of single-walled carbon nanotubes (SWCNTs) has been a long-standing dispute. Molecular dynamics (MD) simulations driven by machine-learning force fields (MLFF), which can study the interface dynamics under near…
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…
Carbon nanotubes are modeled as point particle configurations in the framework of Molecular Mechanics, where interactions are described by means of short range attractive-repulsive potentials. The identification of local energy minimizers…
Single-walled carbon nanotubes (SWNTs) are potential materials for future nanoelectronics. Since the electronic and optical properties of SWNTs strongly depend on tube diameter and chirality, obtaining SWNTs with narrow (n,m) chirality…
Compression of greenhouse gases still dominates the market of refrigeration devices. Although well stablished and efficient, this technology is neither safe for the environment nor able to be scaled down to nanoscale. Solid-state cooling…
The electronic density of states of atomically resolved single-walled carbon nanotubes have been investigated using scanning tunneling microscopy. Peaks in the density of states due to the one-dimensional nanotube band structure have been…
Carbon nanotubes (CNT) have been recently proposed as stabilizers against grain growth that can happen even at low temperature inputs in nano-crystalline and ultrafine-grained materials obtained by severe plastic deformation. In this study,…
Macroscopic fibres of carbon nanotubes are hierarchical structures combining long building blocks preferentially oriented along the fibre axis and a large porosity arising from the imperfect packing of bundles. Synchrotron small-angle X-ray…
We apply first principles calculations to study the opening of single-wall carbon nanotubes (SWNT's) by oxidation. We show that an oxygen rim can stabilize the edge of the open tube. The sublimation of CO$_2$ molecules from the rim with the…
We analytically demonstrate helicity determined selection rules for intershell tunneling in double-walled nanotubes with commensurate (c-DWNTs) and incommensurate (i-DWNTs) shells. For i-DWNTs the coupling is negligible between lowest…
Molecular dynamics simulations have been used to investigate the structures of Lennard-Jones (LJ) nanowires (NWs) encapsulated by carbon nanotubes (CNTs). We found that, when the radius of CNTs is small, the structures of NWs are quite…
We simulate the twist of carbon nanotubes using atomic molecular dynamic simulations. The ultimate twist angle per unit length and the deformation energy are calculated for nanotubes of different geometries. It is found that the big tube is…
The single-wall carbon nanotube (SWNT) can be a one-dimensional topological insulator, which is characterized by a $\mathbb{Z}$-topological invariant, winding number. Using the analytical expression for the winding number, we classify the…
We develop a continuous theory of low-frequency dynamics for single-walled carbon nanotubes (SWCNTs) weakly interacting with the environment. In the frame of the approach proposed we obtain temperature dependence of SWCNTs specific heat in…
A simple 1D lattice gas model is presented, which very well describes the equilibrium and kinetic behaviors of water confined in a thin carbon nanotube found in an atomistic molecular dynamics(MD) simulation {[} Nature {\bf 414}, 188 (2001)…
We present a theoretical model to describe the double-resonant scattering process in arbitrary carbon nanotubes. We use this approach to investigate the defect-induced $D$ mode in CNTs and unravel the dependence of the $D$-mode frequency on…
I demonstrate a directional motion-transmission behavior of aligned carbon nanotubes (CNTs) using atomistic simulations. The network of overlapping $\pi$ orbitals at the interface act as gear teeth to translate the sliding motion of a CNT…
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…
This paper the utilizes atomistic-continuum mechanics (ACM) to investigate the mechanical properties of single-walled carbon nanotubes (SWCNTs). By establishing a linkage between structural mechanics and molecular mechanics, not only the…