Related papers: Understanding the Electronic Transport Through Sin…
The continuing miniaturization of microelectronics raises the prospect of nanometre-scale devices with mechanical and electrical properties that are qualitatively different from those at larger dimensions. The investigation of these…
Metallic atomic junctions pose the ultimate limit to the scaling of electrical contacts. They serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects occurring in one-dimensional…
Electrical conductance through various nanocontacts between gold electrodes is studied by using the density functional theory, scalar-relativistic pseudopotentials, generalized gradient approximation for the exchange-correlation energy and…
The attractive branch of the interaction potentials with the surface of gold have been computed for a large variety of atomic systems: the hydrogen atom, noble gases (He, Ne, Ar, Kr, Xe), alkali atoms (Li, Na, K, Rb, Cs) and alkaline atoms…
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each metal, the properties of the molecular junction are considered…
The study of electron transport through single molecules is essential to the development of molecular electronics. Indeed, trends in electronic conductance through organic nanowires have emerged with the increasing reliability of electron…
Metallic hydrogen dominates the deep interiors of giant planets, where trace elements interact with dense quantum matter under extreme pressure. We investigate the thermodynamic stability of noble-gas impurities (He, Ne, Ar, Kr, Xe) in…
Despite its fundamental importance for nano physics and chemistry and potential device applications, the relationship between atomic structure and electronic transport in molecular nanostructures is not well understood. Thus the…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
We report an unexpectedly strong and complex chemical bonding of rare-gas atoms to neutral gold clusters. The bonding features are consistently reproduced at different levels of approximation within density-functional theory and beyond:…
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in molecular junctions was observed by connecting a molecule…
We present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the…
To develop next-generation electronics and high efficiency energy-harvesting devices, it is crucial to understand how charge and heat are transported at the nanoscale. Metallic atomic-size contacts are ideal systems to probe the quantum…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
We study the impact of electrode band structure on transport through single-molecule junctions by measuring the conductance of pyridine-based molecules using Ag and Au electrodes. Our experiments are carried out using the scanning tunneling…
Motivated by recent experiments, we study the variability of the thermal conductance of single dithiolated alkane molecules of varying length connecting two gold electrodes. For this purpose, we examine (i) the influence of the…
Using the Landauer formulation of transport theory and tight binding models of the electronic structure, we study electron transport through atomic wires that form 1D constrictions between pairs of metallic nano-contacts. Our results are…
Electron transport properties of C$_{20}$ molecules suspended between gold electrodes are investigated using first-principles calculations. Our study reveals that the conductances are quite sensitive to the number of C$_{20}$ molecules…
We report on a first-principles study of the conductance through graphene suspended between Al contacts as a function of junction length, width, and orientation. The charge transfer at the leads and into the freestanding section gives rise…
Electronic conduction at the atomic scale can be described by Landauer's formalism. In single atom point contacts of noble metals like Au and Ag, there is just one channel open between both electrodes and the conductance is very close to…