相关论文: Cooperation and competition between magnetism and …

Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…

We study ferromagnetism in the periodic Anderson model with and without a magnetic field by the Gutzwiller theory. We find three ferromagnetic phases: a weak ferromagnetic phase (FM0), a half-metallic phase without Fermi surface for the…

The Newns-Anderson Hamiltonian is widely used to describe adsorption at gas-solid interfaces, yet its construction typically relies on simplifying assumptions such as constant coupling and the wideband limit approximation. Here, we present…

Surface adsorption is one of the fundamental processes in numerous fields, including catalysis, environment, energy and medicine. The development of an adsorption model which provides an effective prediction of binding energy in minutes has…

Physisorption or chemisorption from dilute polymer solutions often entails irreversible polymer-surface bonding. We present a theory of the non-equilibrium layers which result. While the density profile and loop distribution are the same as…

We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…

It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization…

This article provides a review of recent developments in the field of 3d transition metal (TM) catalysts for different reactions including oxygen-based reactions such as Oxygen Reduction Reaction (ORR) and Oxygen Evolution Reaction (OER).…

The adsorption at the interface between an aqueous solution of several surface-active agents and another fluid (air or oil) phase is addressed theoretically. We derive the kinetic equations from a variation of the interfacial free energy,…

We determine potentials of the mean force for interactions of amino acids with four common surfaces of ZnO in aqueous solutions. The method involves all-atom molecular dynamics simulations combined with the umbrella sampling technique. The…

In the majority of magnetic systems the surface is required to order at the same temperature as the bulk. In the present study, we report a distinct and unexpected surface magnetic phase transition, uniquely at a lower temperature than the…

The behavior of electrolyte solutions close to a charged surface is studied theoretically. A modified Poisson-Boltzmann equation which takes into account the volume excluded by the ions in addition to the electrostatic interactions is…

We compare the thermodynamic behavior of a finite single nongrafted polymer near an attractive substrate with that of a polymer grafted to that substrate. After we recently found first-order-like signatures in the microcanonical entropy at…

We present an extensive experimental and theoretical study of surface acoustic wave-driven ferromagnetic resonance. In a first modeling approach based on the Landau-Lifshitz-Gilbert equation, we derive expressions for the magnetization…

The adsorption kinetics of the cationic surfactant dodecyltrimethylammonium bromide at the air-water interface has been studied by the maximum bubble pressure method at concentrations below the critical micellar concentration. At short…

We study the magnetic helicity evolution in neutron stars (NSs). First, we analyze how the surface terms affect the conservation law for the sum of the chiral imbalance of the charged particle densities and the density of the magnetic…

We consider the different structures that a magnetic nanowire adsorbed on a surface may adopt under the influence of external magnetic or electric fields. First, we propose a theoretical framework based on an Ising-like extension of the 1D…

Surface adsorption, which is often coupled with surface dissolution, is generally unpredictable on alloys due to the complicated alloying and dissolution effects. Herein, we introduce the electronic gradient and cohesive properties of…

We propose a method to determine the direction of surface magnetization and local magnetic moments on the atomic scale. The method comprises high resolution scanning tunneling microscope experiments in conjunction with first principles…

We study the adsorption of polymer chains on a fluctuating surface. Physical examples are provided by polymer adsorption at the rough interface between two non-miscible liquids, or on a membrane. In a mean-field approach, we find that the…