Related papers: Modelling of Desorption from Small Metal Clusters
We study here how phase transitions are induced in colloidal suspensions by a point-like heat source, an optically trapped metal oxide particle absorbing light. We find that thermophoresis increases the number density of colloids around the…
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 study the plasmonic properties of coupled noble-metal nanochains in the case of different number of coupled chains and doping by different transition-metal (TM) atoms within the time-dependent density-functional theory (TDDFT) approach.…
Selected theoretical developments in modeling of deposition of submicrometer size (submicron) particles on solid surfaces, with and without surface diffusion, of interest in colloid, polymer, and certain biological systems, are surveyed. We…
Extensive numerical simulation are reported for the structure and dynamics of large clusters on metal(100) surfaces. Different types of perimeter hopping processes makes center-of-mass of the cluster to follow a a random walk trajectory.…
The behavior of a polyelectrolyte adsorbed on a charged surface of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low ionic strength medium, the transition is first-order…
The local environment of metal-oxide supported single-atom catalysts plays a decisive role in the surface reactivity and related catalytic properties. The study of such systems is complicated by the presence of point defects on the surface,…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
We theoretically study the electronic and lattice properties of a trans-polyacetylene (tPA) molecule deposited on top of a metallic substrate at equilibrium. We describe the system using a modified Su-Schrieffer-Heeger (SSH) model…
The design of low dimensional materials through surface assisted self-assembly requires a better understanding of the factors that limit and control surface diffusion. We reveal how substrate surface defects hinder the mobility of…
We characterise the structural properties of the quasi-liquid layer (QLL) at two low-index ice surfaces in the presence of sodium chloride (Na$^+/$Cl$^-$) ions by molecular dynamics simulations. We find that the presence of a high surface…
Understanding polymer adsorption at interfaces is essential for designing advanced polymer-based nanomaterials with tailored interfacial properties. Although adsorption significantly influences the macroscopic properties of polymer…
We consider the theoretical description of a fluid adsorbed in a nanopore. Hysteresis and discontinuities in the isotherms in general hampers the determination of equilibrium thermodynamic properties, even in computer simulations. A…
We present the first large sample of absorption systems in paired QSOs consisting of 691 absorption systems in the spectra of 310 QSOs including 170 pairings. All these absorption systems have metal lines, usually C IV or Mg II. We see 17…
The ability of metal adsorption to transfer charge to the surface of single molecular carbon sheets is explored in this paper. Though other metals are considered we basically will deal with Lithium We concentrate on fairly small sheets and…
Non-polar magnetic nanoparticles agglomerate upon cooling. This process is followed by in-situ small angle X-ray scattering to assess structural properties of the emerging agglomerates. On the length scale of a few particle diameters, no…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have recently been shown to demonstrate non-volatile resistive switching (NVRS), offering significant advantages such as high-density integration and low energy consumption due to…
The adsorption equilibrium constants of monovalent and divalent cations to material surfaces in aqueous media are central to many technological, natural, and geochemical processes. Cation adsorption/desorption is often proposed to occur in…
The combination of nanodiamonds with plasmonic metal particles is being explored for synergic effects that can enhance biosensing and antibacterial treatments, energy harvesting, photocatalysis, and quantum centres. Here we systematically…
Recent I/V curve measurements suggest that C60 molecules deposited in gold nanojunctions change their adsorption configuration when a finite voltage in a 2-terminal setting is applied. This is of interest for molecular electronics because a…