Related papers: Interaction of a CO molecule with a Pt monoatomic …
Point contact spectroscopy on a H2O molecule bridging Pt electrodes reveals a clear crossover between enhancement and reduction of the conductance due to electron-vibration interaction. As single channel models predict such a crossover at…
Using angle-resolved photoemission spectroscopy, we show the direct evidence of charge transfer between adsorbed molecules and metal substrate, i.e. chemisorption of CO on Pt(111) and Pt-Sn/Pt(111) 2x2 surfaces. The observed band structure…
Recently Smit et al. [Nature 419, 906 (2002)] have reported that a single hydrogen molecule can form a bridge between Pt electrodes, which has a conductance close to one quantum unit, carried by a single channel. We present density…
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…
Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally…
We present a theoretical study of electron transport through a molecule connected to two metallic nanocontacts. The system investigated is 1,4 benzene-dithiolate (BDT) chemically bonded to two Au contacts. The surface chemistry is modeled…
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…
We present an original method to estimate the conductivity of a single molecule anchored to nanometric-sized metallic electrodes, using a Mechanically Controlled Break Junction (MCBJ) operated at room temperature in liquid. We record the…
The electron transport in a four-terminal nanodevice consisting of two crossed nanotubes is investigated in the framework of the Landauer-Buttiker formalism. The evident formula for the ballistic conductance of the device is found using a…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
Platinum monatomic nanowires were predicted to spontaneously develop magnetism, involving a sizable orbital moment via spin orbit coupling, and a colossal magnetic anisotropy. We present here a fully-relativistic (spin-orbit coupling…
The conductance of a single-atom contact is sensitive to the coupling of this contact atom to the atoms in the leads. Notably for the transition metals this gives rise to a considerable spread in the observed conductance values. The mean…
Molecular contacts are generally poorly conducting because their energy levels tend to lie far from the Fermi energy of the metal contact, necessitating undesirably large gate and bias voltages in molecular electronics applications.…
An efficient method for computing the Landauer-Buettiker conductance of an open quantum system within DFT+U is presented. The Hubbard potential is included in electronic structure and transport calculations as a simple renormalization of…
Atomic-sized lead (Pb) contacts are deposited and dissolved in an electrochemical environment, and their transport properties are measured. Due to the electrochemical fabrication process, we obtain mechanically unstrained contacts and…
While Single Molecule Transistors have been employed in laboratory research for a number of years, there remain many details related to charge transport that have yet to be delineated. We have used the technique of electromigration to…
The approach proposed by Choi and Ihm for calculating the ballistic conductance of open quantum systems is generalized to deal with magnetic transition metals. The method has been implemented with ultrasoft pseudopotentials and plane wave…
The effect of magnetic STM-tip on electronic, magnetic and electronic transport properties through the molecule junction STM-tip-Co/CoPc/Co(111), has been investigated by mean of ab initio electronic structure calculations. The spin…
It is shown that recent experimental data on electronic transport through Pt nanocontacts in the presence of hydrogen admit an explanation in terms of topological and electron-electron correlation grounds. A model Hamiltonian, which…
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…