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Adsorption of CO at the Sr$_3$Ru$_2$O$_7$(001) surface was studied with low-temperature scanning tunneling microscopy (STM) and density functional theory. In situ cleaved single crystals terminate in an almost perfect SrO surface. At 78 K,…
By using first-principles approach, the interaction of CO${_2}$ with (001) surfaces of six cubic ABO${_3}$ perovskites (A = Ba, Sr and B = Ti, Zr, Hf) is studied in detail. We show that CO${_2}$ adsorption results in the formation of highly…
Unlike widely explored complex oxide heterostructures grown along [001], the study of [111]-oriented heterointerfaces are very limited thus far. One of the main challenges is to overcome the polar discontinuity that hinders the epitaxy of…
We derive a pair approximation (PA) for the NO+CO model with instantaneous reactions. For both the triangular and square lattices, the PA, derived here using a simpler approach, yields a phase diagram with an active state for CO-fractions y…
Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH$^+$ interacting with He atoms. We further use them to investigate the quantum…
We examine the phase space structures that govern reaction dynamics in the absence of critical points on the potential energy surface. We show that in the vicinity of hyperbolic invariant tori it is possible to define phase space dividing…
Using density functional theory and an exchange-correlationfunctional that includes the van der Waals interaction, we study the coadsorption of CO on Ru(0001) saturated with 0.5 ML of oxygen. Different coexisting CO coverages are considered…
In a recent letter [J. Phys. A26, L801 (1993)], Yaldram et al. studied the critical behaviour of a simple lattice gas model of the CO-NO catalytic reaction. The model exhibits a second order nonequilibrium phase transition from an active…
In ceria-based catalysis, the shape of the catalyst particle, which determines the exposed crystal facets, profoundly affects its reactivity. The vibrational frequency of adsorbed carbon monoxide (CO) can be used as a sensitive probe to…
In this paper, we have considered the interplay between phase transitions and configuration mixing of intruder excitations in the 118-128Te isotopes. A transitional interacting boson model Hamiltonian in both IBM-1 and IBM-2 versions which…
CO adsorption on Cu(111) and Cu(001) surfaces has been studied within ab-initio density functional theory (DFT). The structural, vibrational and thermodynamic properties of the adsorbate-substrate complex have been calculated. Calculations…
Experiments on the hydrogenation of CO on crystalline and amorphous ice at 15 K were carried out to investigate the structural effects of the ice surface. The effective rate of H atom addition to CO on the amorphous ice was found to be…
The surface structural phases of Ca(2-x)Sr(x)RuO(4) are investigated using quantitative Low Energy Electron Diffraction. The broken symmetry at the surface enhances the structural instability against the RuO6 rotational distortion while…
We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crystal surfaces. As an example we study the reduction of a…
Using a combination of scanning tunneling spectroscopy and atomic lateral manipulation, we obtained a systematic variation of the Kondo temperature ($T_\mathrm K$) of Co atoms on Ag(111) as a function of the surface state contribution to…
A simple two dimensional model of a phase growing on a substrate is introduced. The model is characterized by an adsorption rate q, and a desorption rate p. It exhibits a wetting transition which may be viewed as an unbinding transition of…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
The mechanism that causes an interdecadal oscillation in a coarse resolution sector ocean model forced by mixed boundary conditions is studied. The oscillation is characterized by large fluctuations in convective activity and air/sea heat…
The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…
By means of ab initio calculations, we have investigated the effect of H adsorption in the structural, electronic and magnetic properties of ultrathin Co films on Ru(0001). Our calculations predict that H occupies hollow sites preserving…