Related papers: Cooperation and competition between magnetism and …
Efficient numerical routines are developed for numerical studies of the dependence of the equilibrium magnetic states, excitations, and microwave power absorption on temperature and composition in transition-metal/rare-earth ferrites,…
We examine the adsorption of a single Ni atom on a monolayer of MgO on a Ag substrate using DFT and DFT+U computational approaches. We find that the electronic and magnetic properties vary considerably across the three binding sites of the…
We use a combination of density functional theory and Monte Carlo calculations to calculate the surface magnetization in magnetoelectric $\mathrm{Cr_2O_3}$ at finite temperatures. Such antiferromagnets, lacking both inversion and…
Simulations of the kinetic friction due to a layer of adsorbed molecules between two crystalline surfaces are presented. The adsorbed layer naturally produces friction that is consistent with Amontons' laws and insensitive to parameters…
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…
Chemical interactions between two surfaces in contact play a crucial role in determining the mechanical and tribological behavior of solid interfaces. These interactions can be quantified via adhesion energy, that is a measure of the…
It is now well accepted that cellular responses to materials in a biological medium reflect greatly the adsorbed biomolecular layer, rather than the material itself. Here, we study by molecular dynamic simulations the competitive protein…
Adsorption of a molecule or group with an atom which is less electronegative than oxygen (O) and directly interacting with the surface is very relevant to development of PtM (M=3d-transition metal) catalysts with high activity. Here, we…
We consider the response of an adsorbed polymer that is pulled by an AFM within a simple geometric framework. We separately consider the cases of i) fixed polymer-surface contact point, ii) sticky case where the polymer is peeled off from…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
Chemical adsorption of the species at semiconductor surfaces is analyzed showing the existence of the two contributions to adsorption energy: bond creation and charge transfer. It is shown that the energy of quantum surface states is…
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 present a model treating the kinetics of adsorption of soluble surface-active molecules at the interface between an aqueous solution and another fluid phase. The model accounts for both the diffusive transport inside the solution and the…
Recent laboratory measurements have confirmed that chemical desorption (desorption of products due to exothermic surface reactions) can be an efficient process. The impact of including this process into gas-grain chemical models entirely…
We study the adsorption of homogeneous or heterogeneous polymers onto heterogeneous planar surfaces with exponentially decaying site-site correlations, using a variational reference system approach. As a main result, we derive simple…
Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption…
The time-dependent, mean-field Newns-Anderson model for a spin-polarised adsorbate approaching a metallic surface is solved in the wide-band limit. Equations for the time-evolution of the electronic structure of the adsorbate-metal system…
How does magnetism behave when the physical dimension is reduced to the size of nanostructures? The multiplicity of magnetic states in these systems can be very rich, in that their properties depend on the atomic species, the cluster size,…
We present a microscopic model for nanoparticles, of the maghemite ($\gamma $% -Fe$_{2}$O$_{3}$) type, and perform classical Monte Carlo simulations of their magnetic properties. On account of M\"{o}ssbauer spectroscopy and high-field…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…