Search results for "Surface diffusion"

Kinetic model for surface reconstruction

2002

Institut fu ¨r Physikalische und Theoretische Chemie, Technische Universitat Braunschweig, Hans-Sommer-Strase 10,38106 Braunschweig, Germany~Received 7 December 2001; published 25 July 2002!A microscopic kinetic model for the ab @e.g., hex131 for Pt~100! and 132131 for Pt~110!#surface reconstruction is investigated by means of the mean field approximation and Monte Carlo simulations.It considers homogeneous phase nucleation that induces small surface phase defects. These defects can grow ordecline via phase border propagation in dependence on the chemical coverage by an adsorbate A ~CO!.Anasymmetry in the adsorbate surface diffusion from one surface phase to the other gives rise to two criti…

Interface Diffusion Controlled Sintering of Atomically Clean Surfaces of Metals

2003

Au nanowire junction breakup through surface atom diffusion.

2018

Metallic nanowires are known to break into shorter fragments due to the Rayleigh instability mechanism. This process is strongly accelerated at elevated temperatures and can completely hinder the functioning of nanowire-based devices like e.g. transparent conductive and flexible coatings. At the same time, arranged gold nanodots have important applications in electrochemical sensors. In this paper we perform a series of annealing experiments of gold and silver nanowires and nanowire junctions at fixed temperatures 473, 673, 873 and 973 K (200 degrees C, 400 degrees C, 600 degrees C and 700 degrees C) during a time period of 10 min. We show that nanowires are especially prone to fragmentatio…

Modeling of PAH elimination by adiabatic steam stripping and intraparticle desorption

2003

The decontamination process of solids loaded with PAH in a pilot plant is modeled. This process is separated into two main stages: fast steam stripping at the entrance of the separation tube and the subsequent slow desorption of PAH from the interior of the soil particles. The stripping process also occurs in two stages: fast diffusion controlled saturation of the partial pressures followed by the heat transfer controlled evaporation. The phase diagram of PAH/water is constructed using both the microscopic model and empirical relationships for systems with wide miscibility gaps. The numerical basis for the calculations describing desorption from the soil particles is discussed. The model fo…

Dynamical mean field theory: an efficient method to study surface diffusion coefficients

1998

Abstract We test the accuracy of the dynamical mean field theory (DMF) developed recently for the collective and tracer diffusion coefficients D C and D T , respectively, by Monte Carlo simulations of two very strongly interacting model systems. The deviation of the DMF results from the true hydrodynamic diffusion coefficients is a measure of memory effects, which are not fully accounted for in DMF. In the cases studied here, DMF predicts the behavior of both D C and D T accurately, while the memory effects are found to be most pronounced at low temperatures, and at high coverages and stronger interactions. Nevertheless, the computational cost of DMF is just a fraction of what is needed for…

Competition between surface reaction and diffusion of gold deposited onto ZrTe3

2003

Abstract Surface reaction and diffusion of gold, deposited onto the (0 0 1) ZrTe 3 van der Waals (vdW) surface, is studied by transmission electron and scanning tunneling microscopy. It is shown that both processes compete at temperatures as low as room temperature. In case of diffusion the deposited gold mostly disappears from the surface and intercalates into the vdW gaps of the substrate. Residual unreacted gold agglomerates are rather mobile and are often displaced by the scanning tip along the [1 0 0] direction of the substrate. In case of reaction, which usually takes place at somewhat higher substrate temperatures, grains of Zr 3 Te 2 , AuTe 2 and/or Au 2 Te 3 are formed. Contrary to…

Modeling of surface vs. bulk ionic conductivity in fixed charge membranes

2003

A two-region model for describing the conductivity of porous fixed charge membranes is proposed. In the surface region, the conductivity is due to the mobile positive ions (counterions) around the negative fixed charges. In the pore center region, the conductive properties resemble those of the external electrolyte solution because the fixed charges are assumed to be effectively neutralized by the counterions in the surface region. Activation energies and surface diffusion coefficients are estimated by assuming that the counterion jump from a fixed charge group is the rate limiting process for surface transport. The barrier energy for this jump is calculated using a simple electrostatic mod…

Enhanced Thermal Stability of Gold and Silver Nanorods by Thin Surface Layers

2007

Using in situ transmission electron microscopy, we find that a carbon shell governs the morphological transitions of gold and silver nanorods upon heating. Encapsulated Ag nanorods show a surprising nonuniform sublimation behavior starting from one side and leaving behind the shell. Uncovered gold nanorods transform their shape to spheres well below the bulk melting temperature through surface diffusion, which is prevented by a thin carbon shell.

Anomalous surface diffusion of protons on lipid membranes.

2014

AbstractThe cellular energy machinery depends on the presence and properties of protons at or in the vicinity of lipid membranes. To asses the energetics and mobility of a proton near a membrane, we simulated an excess proton near a solvated DMPC bilayer at 323 K, using a recently developed method to include the Grotthuss proton shuttling mechanism in classical molecular dynamics simulations. We obtained a proton surface affinity of −13.0 ± 0.5 kJ mol−1. The proton interacted strongly with both lipid headgroup and linker carbonyl oxygens. Furthermore, the surface diffusion of the proton was anomalous, with a subdiffusive regime over the first few nanoseconds, followed by a superdiffusive re…

Hybrid chalcogenide nanoparticles: 2D-WS2 nanocrystals inside nested WS2 fullerenes.

2013

The MOCVD assisted formation of nested WS2 inorganic fullerenes (IF-WS2) was performed by enhancing surface diffusion with iodine, and fullerene growth was monitored by taking TEM snapshots of intermediate products. The internal structure of the core–shell nanoparticles was studied using scanning electron microscopy (SEM) after cross-cutting with a focused ion beam (FIB). Lamellar reaction intermediates were found occluded in the fullerene particles. In contrast to carbon fullerenes, layered metal chalcogenides prefer the formation of planar, plate-like structures where the dangling bonds at the edges are stabilized by excess S atoms. The effects of the reaction and annealing temperatures o…