Related papers: Nonequilibrium transport equations and ab initio s…
We studied various gas molecules (NO$_2$, O$_2$, NH$_3$, N$_2$, CO$_2$, CH$_4$, H$_2$O, H$_2$, Ar) on single-walled carbon nanotubes (SWNTs) and bundles using first principles methods. The equilibrium position, adsorption energy, charge…
The one-dimensional confinement of quasiparticles in individual carbon nanotubes (CNTs) leads to extremely anisotropic electronic and optical properties. In a macroscopic ensemble of randomly oriented CNTs, this anisotropy disappears…
We investigate the electronic transport properties of semiconducting ($m$,$n$) carbon nanotubes (CNTs) on the mesoscopic length scale with arbitrarily distributed realistic defects. The study is done by performing quantum transport…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
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…
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scattering of the electrons. The adsorption of a single molecule…
We present a low energy-theory for non-linear transport in finite-size interacting single-wall carbon nanotubes. It is based on a microscopic model for the interacting p_z electrons and successive bosonization. We consider weak coupling to…
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…
A low energy-theory for non-linear transport in finite-size single-wall carbon nanotubes, based on a microscopic model for the interacting pz electrons and successive bosonization, is presented. Due to the multiple degeneracy of the energy…
Model calculations are presented which predict whether or not an arbitrary gas experiences significant absorption within carbon nanotubes and/or bundles of nanotubes. The potentials used in these calculations assume a conventional form,…
The transport properties of quantum dot (QD) systems based on double-walled carbon nanotube (DWCNT) are investigated. The interplay between microscopic structure and strong Coulomb interaction is treated within a bosonization framework. The…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
The conductivity of carbon nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO$_3$ molecules are investigated to understand the microscopic…
We investigate quantum transport in aligned carbon nanotube (CNT) fibers fabricated via solution spinning, focusing on the roles of structural dimensionality and quantum interference effects. The fibers exhibit metallic behavior at high…
Carbon nanotubes (CNTs) are a promising material for high-performance electronics beyond silicon. But unlike silicon, the nature of the transport band gap in CNTs is not fully understood. The transport gap in CNTs is predicted to be…
We use space-charge (SC) theory (also called the capillary pore model) to describe the ionic conductance, $G$, of charged carbon nanotubes (CNTs). Based on the reversible adsorption of hydroxyl ions to CNT pore walls, we use a Langmuir…
Molecular dynamics (MD) simulations with Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) force fields were conducted to determine the transversely isotropic elastic properties of carbon nanotubes (CNTs) containing vacancies.…
We report on nonlinear cotunneling spectroscopy of a carbon nanotube quantum dot coupled to Nb superconducting contacts. Our measurements show rich subgap features in the stability diagram which become more pronounced as the temperature is…
Quantum dots are versatile systems for exploring quantum transport, electron correlations, and many-body phenomena such as the Kondo effect. While equilibrium properties are well understood through methods like the numerical renormalization…
We proposed a new way, adding intertube atoms, to enhance interfacial thermal conductance (ITC) between SiC-carbon nanotube (CNT) array structure. Non-equilibrium molecular dynamics method was used to study the ITC. The results show that…