Related papers: Towards a microscopic description of dimer adsorba…
We examine theoretically the signatures of magnetic adatoms in graphene probed by scanning tunneling spectroscopy (STS). When the adatom hybridizes equally with the two graphene sublattices, the broadening of the local adatom level is…
We study the effect of surface adsorption of 27 different adatoms on the electronic and magnetic properties of monolayer black phosphorus using density functional theory. Choosing a few representative elements from each group, ranging from…
Tunneling spectroscopy played a central role in the experimental verification of the microscopic theory of superconductivity in the classical superconductors. Initial attempts to apply the same approach to high-temperature superconductors…
Scanning tunneling microscopy (STM) is a fundamental tool for determination of the surface atomic structure. However, the interpretation of high resolution microscopy images is not straightforward. In this paper we provide a physical…
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…
Using density functional theory, we investigate the possible adsorption sites of CO molecules on the recently discovered Pt induced Ge nanowires on Ge(001). Calculated STM images are compared to experimental STM images to identify the…
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…
We report elastic scattering theory for surface electron waves in quantum corrals defined by adatoms on the surface of noble metals. We develop a scattering-matrix technique that allows us to account for a realistic smooth potential profile…
Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help, and computational screening studies have pointed out various…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
We propose a theoretical investigation of the physical adsorption of neutral comb-polymers with an adsorbing skeleton and non-adsorbing side-chains on a flat surface. Such polymers are particularly interesting as "dynamic coating" matrices…
A scanning tunneling microscope is used to study the fluorescence of a model charged molecule (quinacridone) adsorbed on a sodium chloride (NaCl)-covered metallic sample. Fluorescence from the neutral and positively charged species is…
Single cobalt atoms on the (111) surfaces of noble metals were for a long time considered prototypical systems for the Kondo effect in scanning tunneling microscopy experiments. Yet, recent first-principle calculations suggest that the…
We investigate the effect of surface anisotropy in a spherical many-spin magnetic nanoparticle. By computing minor loops, two-dimensional (2D) and 3D energyscape, and by investigating the behavior of the net magnetization, we show that in…
We present a theoretical study of the role of the local environment in the electronic properties of carbon nanotubes: isolated single- and multi-wall nanotubes, nanotube-ropes, tubes supported on gold and cutted to finite length.…
We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…
The dynamics of the surface plasmon in laser-driven metallic nanoparticles is described by means of a master-equation formalism. Within the Markov approximation, the dynamics is studied for different regimes ranging from weak excitation in…
Many-body phenomena are ubiquitous in solids, as electrons interact with one another and the many excitations arising from lattice, magnetic, and electronic degrees of freedom. These interactions can subtly influence the electronic…
We study the effect of Coulomb correlations on the ultrafast optical dynamics of small metal particles. We demonstrate that a surface-induced dynamical screening of the electron-electron interactions leads to quasiparticle scattering with…
The Cu nanowires were electrodeposited in polycarbonate track-etched (PCT) membrane. SEM, TEM and XPS techniques were used to characterize the morphology, structure and size of nanowires as well as chemical Composition. The absorption…