Related papers: Finite-bias electronic transport of molecules in w…
Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…
Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the…
Carbon nanofibres (CNF) were dispersed into an epoxy resin using a combination of ultrasonication and mechanical mixing. The electronic transport properties of the resulting composites were investigated by means of impedance spectroscopy.…
Using carbon nanotubes (CNTs) produced by chemical vapor deposition, we have explored different strategies for the preparation of carbon nanotube devices suited for electrical and mechanical measurements. Though the target device is a…
Electronic transport in a triple quantum dot shuttle device in the presence of an ac field is analyzed within a fully quantum mechanical framework. A generalized density matrix formalism is used to describe the time evolution for electronic…
Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
We report here on electrical measurements on individual multi-walled carbon nanotubes (MWNTs) that show that the presence or movement of impurities or defects in the carbon nanotube can radically change its low temperature transport…
We investigate the piezoresistive effect of carbon nanotubes (CNTs) within density functional theory (DFT) aiming at application-relevant CNTs. CNTs are excellent candidates for the usage in nano-electromechanical sensors (NEMS) due to…
We will study the competitive effect between the transport of a quantum dot adsorbed to a ballistic channel and laterally coupled to a single-walled carbon nanotube (SWNT). We will use the tight-binding approach to analytically write the…
Proton transport (PT) in bulk liquid water and within a thin water-filled carbon nanotube has been examined with ab initio pathintegral molecular dynamics (PIMD). Barrierless proton transfer is observed in each case when quantum nuclear…
We propose a water pump that actively transports water molecules through nanochannels. Spatially asymmetric thermal fluctuations imposed on the channel radius cause unidirectional water flow without osmotic pressure, which can be attributed…
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…
Transport properties of artificial solids composed of colloidal CdSe nanocrystals (NCs) are studied from 6 K to 250 K, before and after annealing. Annealing results in greatly enhanced dark and photocurrent in NC solids, while transmission…
The interactions between carbon nanotubes (CNTs) and metal adatoms as well as metal contacts are studied by means of ab initio electronic structure calculations. We show that the electronic properties of a semiconducting (8,4) CNT can be…
In contrast to simple monatomic alkali and halide ions, complex polyatomic ions like nitrate, acetate, nitrite, chlorate etc. have not been studied in any great detail. Experiments have shown that diffusion of polyatomic ions exhibits many…
We present a simple model of electrical transport through a metal-molecule-metal nanojunction that includes charging effects as well as aspects of the electronic structure of the molecule. The interplay of a large charging energy and an…
We report density-functional theory (DFT), atomistic simulations of the non-equilibrium transport properties of carbon nanotube (CNT) field-effect transistors (FETs). Results have been obtained within a self-consistent approach based on the…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…