Related papers: Substrate-mediated interaction on Ag(111) surfaces…
We present a density-functional theory trend study addressing the binding of the trans-cis conformational switch azobenzene (C6H5-N=N-C6H5) at three coinage metal surfaces. From the reported detailed energetic, geometric, and electronic…
Motivated by recent research of Nikitin et al. (J.Phys.D vol. 49, 055301(2009)), we examine the effects of interatomic interactions on adatom surface diffusion. By using a mean-field approach in the random walk problem, we derive a…
We theoretically show that when two largely separated trapped atoms interact with a trapped ion via Rydberg excitation of the atoms, the ion-mediated interaction between the atoms exceeds the direct atom-atom interaction by several orders…
We propose that several mechanisms contribute to friction in a polymer melt adsorbed at a structured surface. The first one is the well known disentanglement of bulk polymer chains from the surface layer. However, if the surface is ideal at…
Active matter systems typically exhibit a trade-off between structural robustness and dynamical freedom, limiting independent control over structure and motion. Here, we show that encoding interactions in a shared field overcomes this…
The breaking of a chemical bond is fundamental in most chemical reactions. To understand chemical processes in heterogeneous catalysis or on-surface polymerization the study of bond dissociation in molecules adsorbed on crystalline surfaces…
Chemical interactions between two surfaces in contact play a crucial role in determining the mechanical and tribological behavior of solid interfaces. These interactions can be quantified via adhesion energy, that is a measure of the…
Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…
The diffusion of Ga and N adatoms has been studied for the technologically relevant wurtzite (000bar1) and (0001) surfaces employing density-functional theory. Our calculations reveal a very different diffusivity for Ga and N adatoms on the…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
We study the dynamics of the contact between a pair of surfaces (with properties designed to mimic ruthenium) via molecular dynamics simulations. In particular, we study the contact between a ruthenium surface with a single nanoasperity and…
We study theoretically and experimentally the infrared (IR) spectrum of an adamantane monolayer on a Au(111) surface. Using a new STM-based IR spectroscopy technique (IRSTM) we are able to measure both the nanoscale structure of an…
At the molecular scale there are strong attractive interactions between surfaces, yet few macroscopic surfaces are sticky. Extensive simulations of contact by adhesive surfaces with roughness on nanometer to micrometer scales are used to…
We investigate theoretically the morphology of a thin nematic film adsorbed at flat substrate patterned by stripes with alternating aligning properties, normal and tangential respectively. We construct a simple "exactly-solvable" effective…
Dispersion relations for the spectra of surface electron states on a dynamically deformed adsorbed surface of a monocrystal with the Zinc blende structure are received. It is established that the dependences of the band gap width and of the…
The 2D layer Green function scattering method is used to calculate the energy of surface states and resonances at Gamma-bar for Al(111) for both below and above the vacuum level. The surface barrier potential is represented by an empirical…
We identify the atomic structure of the Au/Si(111)-5x2 surface by using density functional theory calculations. With seven Au atoms per unit cell, our model forms a bona fide 5x2 atomic structure, which is energetically favored over the…
The structural profiles and electronic properties of pentacene (C$_{22}$H$_{14}$) multilayers on Ag(111) surface has been studied within the density functional theory (DFT) framework. We have performed first-principle total energy…
We present a first-principles analysis of the strain renormalization of the cation diffusivity on the GaAs(001) surface. For the example of In/GaAs(001)-c(4x4) it is shown that the binding of In is increased when the substrate lattice is…
Electron distributions produced by grazing impact of fast protons on Mg(0001), Cu(111), Ag(111) and Au(111) surfaces are investigated, focusing on the effects of the electronic band structure. The process is described within the…