Related papers: Quantum size effect on the dissociation of O2 mole…
In$_2$O$_3$-based catalysts have shown high activity and selectivity for CO$_2$ hydrogenation to methanol, however the origin of the high performance of In$_2$O$_3$ is still unclear. To elucidate the initial steps of CO$_2$ hydrogenation…
We present a first-principles study of the atomic hydrogen adsorption onto the Be(10\={1}0) thin film. There are two types of Be(10\={1}0) surfaces according to the interlayer spacing between the surface and its nearest-neighbor layer. We…
Steady-state access to intraband transitions in colloidal quantum dots (CQDs), via heavy doping, allows exploiting the electromagnetic spectrum at energies below the band gap. CQD intraband optoelectronics opens up a new path to cheap mid-…
The desorption characteristics of molecules on interstellar dust grains are important for modelling the behaviour of molecules in icy mantles and, critically, in describing the solid-gas interface. In this study, a series of laboratory…
In this study, we investigated the physisorption mechanisms of O2, H2O, CH4, and CO2 molecules on alumina and their effect on electronic properties. We employed quantum-classical molecular dynamics simulations and the self-consistent-charge…
The emergence of quantization at the nanoscale, the quantum size effect (QSE), allows flexible control of matter and is a rich source of advanced functionalities. A QSE-induced transition into an insulating phase in semimetallic nanofilms…
The activation and dissociation of H2 molecules on Cu(001) surface is studied theoretically. The activation barrier for the dissociation of H2 on Cu(001) is determined by first-principles calculations to be ~ 0.59 eV in height. Electron…
Knowledge of the frontier levels' alignment prior to photo-irradiation is necessary to achieve a complete quantitative description of H$_2$O photocatalysis on TiO$_2$(110). Although H$_2$O on rutile TiO$_2$(110) has been thoroughly studied…
The d-wave symmetry of the order parameter with zero energy gap in nodal directions stands in the way of using high-temperature superconductors for quantum applications. We investigate the symmetry of the order parameter in ultra-thin…
Atomistic simulations are used to study segregation-induced intergranular film formation in Cu-Zr and Cu-Nb alloys. While Cu-Zr forms structurally disordered or amorphous films, ordered films comprised of a second phase usually precipitate…
This study reveals the influence of the surface energy and solid/liquid boundary condition on the breakup mechanism of dewetting ultra-thin polymer films. Using silane self-assembled monolayers, SiO$_2$ substrates are rendered hydrophobic…
The quantum size effect on the in-plane paramagnetic critical field in Pb nanofilms is investigated with the use of the spin-generalized Bogolubov-de Gennes equations. It is shown that the critical field oscillates as a function of the…
Two-dimensional (2D) Pb nanoisland has established an ideal platform for studying the quantum size effects on growth mechanism, electronic structures as well as high-temperature superconductivity. Here, we investigate the growth and quantum…
The measured low initial sticking probability of oxygen molecules at the Al(111) surface that had puzzled the field for many years was recently explained in a non-adiabatic picture invoking spin-selection rules [J. Behler et al., Phys. Rev.…
A most basic and puzzling enigma in surface science is the description of the dissociative adsorption of O2 at the (111) surface of Al. Already for the sticking curve alone, the disagreement between experiment and results of…
NbO2 is a potential material for nanometric memristor devices, both in the amorphous and the crystalline form. We fabricated NbO2 thin films using RF-magnetron sputtering from a stoichiometric target. The as-deposited films were amorphous…
If metal surfaces are exposed to sufficiently oxygen-rich environments, oxides start to form. Important steps in this process are the dissociative adsorption of oxygen at the surface, the incorporation of O atoms into the surface, the…
In nanocrystalline Nb films, the superconducting Tc decreases with a reduction in the average particle size below 20nm. We correlate the decrease in Tc with a reduction in the superconducting energy gap measured by point contact…
The effect of the film thickness and temperature on structural phase transformations in infinite films of bcc zirconium with (001) crystallographic orientation is studied by the molecular dynamics method with a many-body potential of…
We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all six degrees of freedom of the two H atoms fully into account.…