Related papers: Finite-bias electronic transport of molecules in w…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
We investigate the mobility of nanometer-size solutes in water in a uniform external electric field. General arguments are presented to show that a closed surface cutting a volume from a polar liquid will carry an effective non-zero surface…
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…
Despite the great promise of carbon nanotube field effect transistors (CNT FETs) for applications in chemical and biochemical detection, a quantitative understanding of sensor responses is lacking. To explore the role of electrostatics in…
We present a study on the quantum transport properties of chemically functionalized metallic double-walled carbon nanotubes (DWNTs) with lengths reaching the micrometer scale. First-principles calculations evidence that, for coaxial tubes…
Luttinger liquid behavior was observed in a crossed junction formed with two metallic multi-wall carbon nanotubes whose differential conductance vanished with the power of bias voltage and temperature. With applying constant voltage or…
The electrical conductivity of metallic carbon nanotubes (CNTs) quickly saturates with respect to bias voltage due to scattering from a large population of optical phonons. Decay of these dominant scatterers in pristine CNTs is too slow to…
In this work, by means of molecular dynamics simulations, we consider mass transport of a water cluster inside a single-walled carbon nanotube (SWNT) with the diameter of about 1.4 nm. The influence of the non-equilibrium thermal…
We have investigated the diffusion and structure of TIP4P/2005 water confined in carbon nanotubes subjected to external electric fields. A wide range of diameters has been used to show a highly size-dependent behavior of the water…
In recent experiments, unprecedentedly large values for the conductivity of electrolytes through carbon nanotubes (CNTs) have been measured, possibly owing to flow slip and a high pore surface charge density whose origin is still unknown.…
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…
We study the electron transport in metallic carbon nanotubes (CNTs) with realistic defects of different types. We focus on large CNTs with many defects in the mesoscopic range. In a recent paper we demonstrated that the electronic transport…
Using molecular dynamics simulations, we investigate systematically the water permeation properties across the single-walled carbon nanotube (SWCNT) in the presence of the terahertz electric field (TEF). With the TEF normal to the nanotube,…
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…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
We report a systematic study of transport properties of nanosytems with charge density waves. We demonstrate, how the presence of density waves modifies the current-voltage characteristics. On the other hand hand, we show that the density…
Experiments and computer simulations demonstrate that water spontaneously fills the hydrophobic cavity of a carbon nanotube. To gain a quantitative thermody- namic understanding of this phenomenon, we use the recently developed Two Phase…
Carbon nanotubes (CNTs) have recently attracted attention as materials for flexible thermoelectric devices. To provide theoretical guideline of how defects influence the thermoelectric performance of CNTs, we theoretically studied the…
Quantum friction describes the transfer of energy and momentum from electronically excited states in a material to a surrounding solvent. Here, we show that near-infrared (NIR) fluorescent single-walled carbon nanotubes (SWCNTs) exhibit…
Using Molecular Dynamics approach we investigated the structure, dynamics of water confined inside pristine and charged 6,6 carbon nanotubes (CNTs). This study reports the breakdown of 1D water wires and the emergence of triangular faced…