Related papers: Finite-bias electronic transport of molecules in w…
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
Sorbent materials are a promising alternative to advance hydrogen storage technologies. The general disadvantage is the relatively weak solid-gas interaction and adsorption energy, providing low gravimetric and volumetric capacities and…
Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent…
We present data of transport measurements through a metallic nanobridge exhibiting diffusive electron transport. A logarithmic temperature dependence and a zero-bias anomaly in the differential conductance are observed, independent of…
Significant temperature effects on the electrokinetic transport in a nanochannel with a slab geometry are demonstrated using a molecular dynamics (MD) model. A system consisting of Na+ and Cl- ions dissolved in water and confined between…
We study the transport properties of defective single-walled armchair carbon nanotubes (CNTs) on a mesoscopic length scale. Monovacancies and divancancies are positioned randomly along the CNT. The calculations are based on a fast, linearly…
Employing strong electrostatic gating (liquid-ion gating), the position of the Fermi energy E_F (relative to the charge-neutrality point) was determined in multi-wall carbon nanotubes (MWNTs). E_F is negative (hole doping) and amounts to…
Preventing fluid penetration poses a challenging reliability concern in the context of power electronics, which is usually caused by unforeseen microfractures along the sealing joints. A better and more reliable product design heavily…
Molecular dynamics simulations are performed to investigate the water permeation across the single-walled carbon nanotube (SWCNT) with the radial breathing mode (RBM) vibration. It is found that the RBM can play a significant role in…
We analyze transport in metallic single-wall carbon nanotubes (SWNTs) on insulating substrates over the bias range up to electrical breakdown in air. To account for Joule self-heating, a temperature-dependent Landauer model for electrical…
Electronic states and transport properties of double-wall carbon nanotubes without impurities are studied in a systematic manner. It is revealed that scattering in the bulk is negligible and the number of channels determines the average…
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…
We introduce a theoretical and numerical method to investigate the flow of charged fluid mixtures under extreme confinement. We model the electrolyte solution as a ternary mixture, comprising two ionic species of opposite charge and a third…
In contrast to silicon-based transistors, single molecule junctions can be gated by simple mechanical means. Specifically, charge can be transferred between the junction's electrodes and its molecular bridge when the interelectrode distance…
Bias-induced light emission and thermal radiation from conducting channels of carbon nanotubes (CNTs) with defects are studied theoretically within the framework of nonequilibrium Green's function method based on a tight-binding model.…
The world of nanoscales in fluidics is the frontier where the continuum of fluid mechanics meets the atomic, and even quantum, nature of matter. While water dynamics remains largely classical under extreme confinement, several experiments…
We study the electronic transport through uniformly bent carbon nanotubes. For this purpose, we describe the nanotube with the tight-binding model and calculate the local current flow by employing non-equilibrium Green's functions (NEGF) in…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…
We calculate the current and electrostatic potential drop in metallic carbon nanotube wires self-consistently, by solving the Green's function and electrostatics equations in the ballistic case. About one tenth of the applied voltage drops…