Related papers: Interaction of a CO molecule with a Pt monoatomic …
The electronic transport properties of a point-contact system formed by a single Co atom adsorbed on Cu (100) and contacted by a copper tip is evaluated in the presence of intra-atomic Coulomb interactions and spin-orbit coupling. The…
Molecular electronic devices currently serve as a platform for studying a variety of physical phenomena only accessible at the nanometer scale. One such phenomenon is the highly correlated electronic state responsible for the Kondo effect,…
Ab initio calculations show that the conductance of short monatomic carbon chain can be dramatically modified by adhering a single H, N, or O atom to the chain. For example, the conductance of the pristine chain gets about two orders of…
The shot noise of the current $I$ through junctions to single trioxatriangulenium cations (TOTA$^+$) on Au(111) is measured with a low temperature scanning tunneling microscope using Au tips. The noise is significantly reduced compared to…
The interaction of CO with the Fe3O4(001)-(rt2xrt2)R45{\deg} surface was studied using temperature programmed desorption (TPD), scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS), the latter both under ultrahigh…
To date, endeavors in nanoscale spintronics are dominated by the use of single-electron or single-spin transistors having at their heart a semiconductor, metallic or molecular quantum dot who's localized states are non-spin-degenerate and…
Electrically manipulating the quantum properties of nano-objects, such as atoms or molecules, is typically done using scanning tunnelling microscopes and lateral junctions. The resulting nanotransport path is well established in these model…
Recently, different experiments on the transport through atomic-sized contacts made of ferromagnetic materials have produced contradictory results. In particular, several groups have reported the observation of half-integer conductance…
Pt is known to show spontaneous formation of chains of metal atoms upon breaking a metallic contact. From model calculations these have been predicted to be spin polarized, which is reasonable in view of the Stoner enhanced susceptibility…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
Pt nanocontacts, like those formed in mechanically controlled break junctions, are shown to develop spontaneous local magnetic order. Our density functional calculations predict that a robust local magnetic order exists in the atoms…
The scattering-based approach for calculating the ballistic conductance of open quantum systems is generalized to deal with magnetic transition metals as described by ultrasoft pseudo-potentials. As an application we present…
We study a Co-benzene sandwich molecule bridging the tips of a Cu nanocontact as a realistic model of correlated molecular transport. To this end we employ a recently developed method for calculating the correlated electronic structure and…
We present a theoretical study of the ballistic magnetoresistance in Ni contacts using first-principles, atomistic electronic-structure calculations. In particular we investigate the role of defects in the contact region in order to explain…
Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help, and computational screening studies have pointed out various…
Using a tight-binding model, we theoretically examine the anisotropic conductivity of the nodal line semimetal of a three-dimensional Dirac electron in a single-component molecular conductor [Pd(dddt)$_2$], which consists of four molecules…
Using bosonization we derive the dc conductance G(L,T) of an interacting quantum wire with good contacts including current relaxing backscattering and Umklapp processes. Our result yields the dependence of the conductance on length L and…
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. This study…
Polar molecules in selected quantum states can be guided, decelerated, and trapped using electric fields created by microstructured electrodes on a chip. Here we explore how transitions between two of these quantum states can be induced…