相关论文: Net Charge on a Noble Gas Atom Adsorbed on a Metal…
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…
The effect of an oscillating electric field normal to a metallic surface may be described by an effective potential. This induced potential is calculated using semiclassical variants of the random phase approximation (RPA). Results are…
We systematically investigate the magnetic and electronic properties of graphene adsorbed with diluted 3d-transition and noble metal atoms using first principles calculation methods. We find that most transition metal atoms (i.e. Sc, Ti, V,…
Metal nanoparticle surfaces comprise of multiple planes with various atomic arrangements that interact with gases differently1,2. Identification of gas adsorption properties on all facets is an essential prerequisite for rational design of…
Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding…
Rydberg spectral lines of an atom are sometimes superimposed on the continuous spectrum of a different configuration. Effects of interaction among different configurations in one of these cases are theoretically investigated, and a formula…
The charge on an atom at a metallic surface in an electric field is defined as the field-derivative of the force on the atom, and this is consistent with definitions of effective charge and screening charge. This charge can be found from…
We solve the problem of a neutral atom interacting with a charged wire, giving rise to an attractive 1/r^2 potential in two dimensions. We show how a suitable average over all possible self-adjoint extensions of the radial Schroedinger…
The conventional understanding has always been that noble gases are chemically inert and do not affect materials properties. This belief has led to their use as a standard reference in various experimental applications through noble gas…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
We present an approach which allows the consistent treatment of bound states in the context of the dc conductivity in dense partially ionized noble gas plasmas. Besides electron-ion and electron-electron collisions, further collision…
The effect of increased electron-density (from adsorbed Li atoms) in polyacenes and in nano-ribbons with zig-zag edge is discussed in terms of resonance theoretical considerations and in terms edge-localized frontier molecular orbitals. The…
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 adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
We present a theoretical study of the conductance of atomic junctions comprising single noble gas atoms (He, Ne, Ar, Kr, and Xe) coupled to gold electrodes. The aim is to elucidate how the presence of noble gas atoms affects the electronic…
The phenomenon of the electromagnetic absorption by arbitrarily distributed discrete absorbers is analyzed from the photon point of view. It is shown that apart from the decrease in the intensity of the signal the net effect of absorption…
Trapping of charge at surface states is a longstanding problem in GaN that hinders a full realization of its potential as a semiconductor for microelectronics. At least part of this charge originates in molecules adsorbed on the GaN…
Light-matter momentum transfer in plasmonic materials is theoretically discussed in the framework of plasmonic pressure mechanism taking into account non-equilibrium electron dynamics and thermalization process. We show that our approach…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
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…