Related papers: Interpreting Ultrafast Electron Transfer on Surfac…
Density-functional calculations on the polar TiX(111) (X = C, N) surfaces show (i) for clean surfaces, strong Ti3d-derived surface resonances (SR's) at the Fermi level and X2p-derived SR's deep in the upper valence band and (ii) for adatoms…
The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…
While in principle exact, Kohn-Sham density functional theory -- the workhorse of computational chemistry -- must rely on approximations for the exchange-correlation functional. Despite staggering successes, present-day approximations still…
We have performed systematic large-scale all-electron correlated calculations on boron Bn, aluminum Aln and magnesium Mgn clusters (n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were…
The "CO adsorption puzzle", a persistent failure of utilizing generalized gradient approximations (GGA) in density functional theory to replicate CO's experimental preference for top-site adsorption on transition-metal surfaces, remains a…
Tunneling across superconducting junctions proceeds by a rich variety of processes, which transfer single electrons, Cooper pairs, or even larger numbers of electrons by multiple Andreev reflections. Photon-assisted tunneling combined with…
In situ NMR spectroscopy is a powerful technique to investigate charge storage mechanisms in carbon-based supercapacitors thanks to its ability to distinguish ionic and molecular species adsorbed in the porous electrodes from those in the…
Surface interaction is extremely important to both fundamental research and practical application. Physisorption can induce shape and structural distortion (i.e. conformational changes) in macromolecular and biomolecular adsorbates, but…
The electron pairing mechanism by the interfacial charge-induced adsorption mode of high-temperature superconductors is revealed. For the YBCO superconductors, the coupling of electrons and valence-flexible state of oxygen ions forms a…
The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron hamiltonian, this same operator…
Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential…
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
The basic mechanism underlying electric field switching produced by a resonant tunnelling diode (RTD) is analysed and the theory compared with experimental results; agreement to within 12% is achieved. The electro-absorption modulator (EAM)…
The light absorption of [001] grown single-crystalline silicon wafers can be enhanced by chemical etching with potassium hydroxide resulting in a pyramid-like surface texture. Alongside this advantageous property in the context of solar…
We study the chemisorption of CO molecule into sites of different coordination on (111) surfaces of late 4d and 5d transition metals. In an attempt to solve the well-known CO adsorption puzzle we have applied the relatively new vdW-DF…
Photoabsorption of atomic oxygen in the energy region below the $\rm 1s^{-1}$ threshold in x-ray spectroscopy from {\it Chandra} and {\it XMM-Newton} is observed in a variety of x-ray binary spectra. Photoabsorption cross sections…
The effect of an oscillating electric field normal to a metallic surface may be described by an effective potential. This induced potential is calculated using semiclassical variants of the random phase approximation (RPA). Results are…
Formulas to describe the photoabsorption and the photon scattering by a plasma or a liquid metal are derived in a unified manner with each other. It is shown how the nuclear motion, the free-electron motion and the core-electron behaviour…
We report results of a theoretical study on an adsorbate induced surface reconstruction. Hydrogen adsorption on a W(100) surface causes a switching transition in the symmetry of the displacements of the W atoms within the ordered c(2x2)…