Related papers: Electron Transfer from Hydrogen Molecule to Au(111…
Liquid electrolytes adsorbed at the surface of metallic electrodes display a multitude of structures that can largely differ from the parent bulk system, both in terms of composition and local organization. In particular, the existence of…
First-principles calculations are performed to investigate the interaction of physisorbed small molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, with phosphorene, and their energetics, charge transfer, and magnetic moment are…
Electron-impact cross sections for the dissociation process of vibrationally excited He2+ molecular ion, as a function of the incident electron energy are calculated for the dissociative transition X2\Sigma+u \to A2\Sigma+g by using the…
The electron transfer in different solvents is investigated for systems consisting of donor, bridge and acceptor. It is assumed that vibrational relaxation is much faster than the electron transfer. Electron transfer rates and final…
It is shown that adsorption energy at semiconductor surfaces critically depends on the charge transfer to or from the adsorbed species. For the processes without the charge transfer, such as molecular adsorption of closed shell systems, the…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
We present first-principles calculations of the dI/dV characteristics of an H2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The conductance is found to decrease by a few percentage at…
In this work, we have studied theoretically the effects of gold adsorption on the Al(001) surface, using {\it ab initio} pseudo-potential method in the framework of the density functional theory. Having found the hollow sites at the Al(001)…
Electrons on the helium surface display sharp resonant absorption lines related to the transitions between the subbands of quantized motion transverse to the surface. A magnetic field parallel to the surface strongly affects the absorption…
Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding…
In this paper, we discuss the dissociative electron attachment process in Methane. Kinetic energy and angular distributions of H^{-} and CH_{2}^{-} fragment anions across the broad resonance about 10 eV is reported. Angular distribution of…
Electron distributions produced by grazing impact of fast protons on Mg(0001), Cu(111), Ag(111) and Au(111) surfaces are investigated, focusing on the effects of the electronic band structure. The process is described within the…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
In condensed matter, scattering processes determine the transport of charge carriers. In case of heterostructures, interfaces determine many dynamic properties like charge transfer and transport and spin current dynamics. Here we discuss…
The rate of electron transfer between a molecular species and a metal, each at a different local temperature, is examined theoretically through implementation of a bithermal (characterized by two temperatures) Marcus formalism. Expressions…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
We discuss a new mechanism for the electron capture in fast ion-atom collisions. Similarly like in the radiative capture, where the electron transfer occurs due to photon emission, within the mechanism under consideration the electron…
We study the interactions between Fe(II) aqua complexes and surfaces of goethite (alpha-FeOOH) by means of density functional theory calculations including the so-called Hubbard U correction to the exchange-correlation functional. Using a…
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…