Related papers: CO-activator model for reconstructing Pt(100) surf…
The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050-1100oC in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6x2) obtained through a combination of results…
Using the Lanczos exact-diagonalization and density-matrix renormalization group methods, we study the extended Hubbard model at quarter filling defined on the anisotropic triangular lattice. We focus on charge ordering (CO) phenomena…
We present a kinetic Monte Carlo study of the dynamical response of a Ziff-Gulari-Barshad model for CO oxidation with CO desorption to periodic variation of the CO presure. We use a square-wave periodic pressure variation with parameters…
Lattice-gas models for CO oxidation can exhibit a discontinuous nonequilibrium transition between reactive and inactive states, which disappears above a critical CO-desorption rate. Using finite-size-scaling analysis, we demonstrate a…
The adsorption of CO on the Pt(111) surface in a root3 x root3 pattern has been studied with the gradient corrected functional of Perdew and Wang and the B3LYP hybrid functional. A slab which is periodic in two dimensions is used to model…
Using first-principles calculations, we systematically study the adsorption behavior of a single molecular H$_{2}$O on the Be(0001) surface. We find that the favored molecular adsorption site is the top site with an adsorption energy of…
On a two-dimensional circular domain, we analyze the formation of spatio-temporal patterns for a class of coupled bulk-surface reaction-diffusion models for which a passive diffusion process occurring in the interior bulk domain is linearly…
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…
We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a Platinum (111) surface. A four-component relativistic density functional method was applied to account for a proper description of…
A shape phase transition between stable octupole deformation and octupole vibrations in Th nuclei is analyzed in a microscopic framework based on nuclear density functional theory. The relativistic functional DD-PC1 is used to calculate…
We have detected the J=4-3 rotational transition of 12CO in absorption at z=0.89 towards the quasar PKS1830-211, but not the 12CO 5-4 or the 3P1-3P0 fine structure line of neutral carbon. The intervening molecular medium thus has a total…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…
The dynamics of a generic class of scalar active matter exhibiting a diffusivity edge is studied in a confining potential where the amplitude is governed by a time-dependent protocol. For such non-equilibrium systems, the diffusion…
The adsorption of volatile molecules onto dust grain surfaces fundamentally influences dust-related processes, including condensation of gas-phase molecules, dust coagulation, and planet formation in protoplanetary disks. Using advanced…
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For…
A MonteCarlo simulations study has been performed in order to study the effect of Pb as surfactant on the initial growth stage of Co/Cu(111). The main characteristics of Co growing over Cu(111) face, i.e. the decorated double layer steps,…
Understanding the semiconductor-electrolyte interface in photoelectrochemical (PEC) systems is crucial for optimizing stability and reactivity. Despite the challenges in establishing reliable surface structure models during PEC cycles, this…
Modeling environments that are not in local thermal equilibrium, such as protoplanetary disks or planetary atmospheres, with molecular spectroscopic data from space telescopes requires knowledge of the rate coefficients of rovibrationally…
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…
Band oscillator strengths for electronic transitions in CO were obtained at the Synchrotron Radiation Center of the University of Wisconsin-Madison. Our focus was on transitions that are observed in interstellar spectra with the Far…