相关论文: Cooperation and competition between magnetism and …
In this work we report studies of nitrogen adsorption and desorption onto solid surfaces using computer simulations of the three dimensional Ising model, for systems with complex porous structures at the mesoscopic and microscopic levels. A…
In cold astrophysical environments, some molecules are observed in the gas phase whereas they should have been depleted, frozen on dust grains. In order to solve this problem, astrochemists have proposed that a fraction of molecules…
The static friction between crystalline surfaces separated by a molecularly thin layer of adsorbed molecules is calculated using molecular dynamics simulations. These molecules naturally lead to a finite static friction that is consistent…
The synthesis of molecular magnets has undergone rapid progress in recent years. Each of the identical molecular units can contain as few as two and up to several dozens of paramagnetic ions (spins). Although these materials appear as…
We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…
The adsorption of a single polymer to a flat surface in shear is investigated using Brownian hydrodynamics simulations and scaling arguments. Competing effects are disentangled: in the absence of hydrodynamic interactions, shear drag…
Very often it is an implied paradigm of molecular magnetism that magnetic molecules in a crystal interact so weakly that measurements of dc magnetic observables reflect ensemble properties of single molecules. But the number of cases where…
The confluence between high-energy physics and condensed matter has produced groundbreaking results via unexpected connections between the two traditionally disparate areas. In this work, we elucidate additional connectivity between…
Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene…
Recent experiments have elucidated that novel nonequilibrium states inherent in the so-called hydrodynamic regime are realized in ultrapure metals with sufficiently strong momentum-conserving scattering. In this letter, we formulate a…
The adsorption of $CO_2$ on the $Fe_3$$O_4$(001)-($\sqrt{2}$ $\times$ $\sqrt{2}$)R45{\deg} surface was studied experimentally using temperature programmed desorption (TPD), electron spectroscopies (UPS and XPS), and scanning tunneling…
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate adsorbate from substrate, these methods can achieve a…
A non-equilibrium thermodynamics model able to analyze the combined effect of diffusion and adsorption in porous materials is proposed. The model considers the coupled dynamics of the diffusive phase, described by a diffusion type equation,…
The magnetic coupling between single Co atoms adsorbed on a copper surface is determined by probing the Kondo resonance using low-temperature scanning tunneling spectroscopy. The Kondo resonance, which is due to magnetic correlation effects…
The anisotropic magnetoresistance (AMR) in thin permalloy strips was calculated at each steps during magnetization by the finite element method. The magnetization at equilibrium under different external fields was obtained by micromagnetic…
The magnetic moment of an electron gas on the surface of constant negative curvature is investigated. It is shown that the surface curvature leads to the appearance of the region of the monotonic dependence $M(B)$ at low magnetic fields. At…
Most of the studies on the adsorption of F$^-$ are experimental, and have been done with synthetic solutions. Such studies rarely mimic the field situation. Therefore, selection of an adsorbent that can remove F$^-$ from any kind of feed…
Detailed semi-empirical interaction potential calculations are performed to determine the potential energy surface experienced by the molecules CO, HCN, H2O and H2CO, when adsorbed on the basal plane (0001) of graphite at low temperature.…
Our ab initio calculations of CO adsorption energies on low miller index (111), (100), stepped (211), and kinked (532) gold surfaces show a strong dependence on local coordination with a reduction in Au atom coordination leading to higher…
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…