Related papers: Modelling surface restructuring by slow highly cha…
The helix-coil transition is modified by grafting to a surface. This modification is studied for short peptides capable of forming $\alpha$-helices. Three factors are involved: (i) the grafting can induced change of the boundary free energy…
Recent measurements suggest the possibility to exploit ionic liquids (ILs) as smart lubricants for nano-contacts, tuning their tribological and rheological properties by charging the sliding interfaces. Following our earlier theoretical…
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…
In metallic nanoparticles, shifts in the ionization energy of surface atoms with respect to bulk atoms can lead to surface bands. Within a simple Tight Binding model we find that the projection of the electronic density of states on these…
Ionic liquids are solvent-free electrolytes, some of which possess an intriguing self-assembly property. Using a mean-field framework (based on Onsager's relations) we show that bulk nano-structures arise via type-I and II phase transitions…
We investigated the impact of surface oxygen on the ion yield for He$^+$ ions scattered from different single crystalline surfaces in low-energy ion scattering. Initially clean Al(111) and Ta(111) were exposed to molecular oxygen and ion…
The magnetic and surface properties of some transition metals have been investigated within the tight-binding approximation, including Coulomb correlations. These surface properties are calculated after applying a charge neutrality rule…
AdS/CFT correspondence is now widely used for study of strongly coupled plasmas, such as produced in ultrarelativistic heavy ion collisions at RHIC. While properties of equilibrated plasma and small deviations from equilibrium are by now…
A power efficient and stable field emission (FE) has been reported here from Nickel Oxide nanostructures. Modification in device geometry and surface micro- (nano-) structure has been found helpful in addressing the bottlenecks in achieving…
The field-effect technique, popular thanks to its application in common field-effect transistors, is here applied to metallic thin films by using as a dielectric a novel polymer electrolyte solution. The maximum injected surface charge,…
The focused helium ion beam microscope is a versatile imaging and nanofabrication instrument enabling direct-write lithography with sub-10-nm resolution. Subsurface damage and swelling of substrates due to helium ion implantation is…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
Aluminum nanostructures have recently been at the focus of numerous studies due to their properties including oxidation stability and surface plasmon resonances covering the ultraviolet and visible spectral windows. In this article, we…
Room temperature ionic liquids (ILs) at solid surfaces have been recognized for their significant interfacial properties in electrochemical and electronic devices. To ascertain the interface effects, we investigate dynamical and structural…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Ionic liquids, salts in the liquid state under ambient conditions, are of great interest as precision lubricants. Ionic liquids form layered structures at surfaces, yet it is not clear how this nano-structure relates to their lubrication…
Surfaces of ionic solids interacting with an ionic solution can build up charge by exchange of ions. The surface charge is compensated by a strip of excess charge at the border of the electrolyte forming an electric double layer. These…
Salt precipitation triggered by the evaporation of formation brine into injected supercritical CO2 can cause injectivity and containment issues in near-wellbore regions. Predicting the distribution of precipitated salts and their impact on…
We explore the potential energy surfaces for NH molecules interacting with alkali-metal and alkaline-earth atoms using highly correlated ab-initio electronic structure calculations. The surfaces for interaction with alkali-metal atoms have…
Injection from metallic electrodes serves as a main channel of charge generation in organic semiconducting devices and the quantum effect is normally regarded to be essential. We develop a dynamic approach based upon the surface hopping…