Related papers: Modelling of Desorption from Small Metal Clusters
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…
We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtained via density functional theory calculations. This can help…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Using a combined quantum mechanical/classical method, we study the collisions of small Na clusters on large Ar clusters as a model for cluster deposit. We work out basic mechanisms by systematic variation of collision energy, system sizes,…
Using a theory of polarizable fluids, we extend a variational treatment of an excess electron to the many-electron case corresponding to finite metal concentrations in metal-ammonia solutions (MAS). We evaluate dielectric, optical, and…
We present a systematic analysis of molecular oxygen (O$_2$) adsorption trends on bimetallic PtNi clusters and their monometallic counterparts supported on MgO(100), by means of periodic DFT calculations for sizes between 25 up to 58 atoms.…
We have combined scanning tunneling microscopy with inelastic electron tunneling spectroscopy (IETS) and density functional theory (DFT) to study a tetracyanoethylene monolayer on Ag(100). Images show that the molecules arrange in locally…
We use Ca doping during growth of one and two monolayer thick MgO films on Ag(100) to identify the adsorption sites of individual adatoms with scanning tunneling microscopy. For this we combine atomic resolution images of the bare MgO layer…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
Using first-principles calculations we show that the work function of noble metals can be decreased or increased by up to 2 eV upon the adsorption of self-assembled monolayers of organic molecules. We identify the contributions to these…
We investigate the effect of ferroelectric polarization direction on the geometric properties of Pd deposited on the positive and negative surfaces of LiNbO$_3$ (0001). We predict preferred geometries and diffusion properties of small Pd…
The progress in understanding the behavior of glassy mixed ionic conductors within the concept of the defect model for the mixed mobile ion effect (V. Belostotsky, J. Non-Cryst. Solids 353 (2007) 1078) is reported. It is shown that in a…
We demonstrate an unexpectedly strong surface-plasmonic absorption at the interface of silver and high-index dielectrics based on electron and photon spectroscopy. The measured bandwidth and intensity of absorption deviate significantly…
X-ray absorption spectroscopy at the L-edge probes transitions of 2p-electrons into unoccupied d-states. Applied to transition metal atoms, this experimental technique can provide valuable information about the electronic structure of…
Using the embedded-atom method, the structure of small copper clusters on Au(111) electrodes has been investigated both by static and dynamic calculations. By varying the size of roughly circular clusters, the edge energy per atom is…
A microscopic model of the effect of unbinding in diffusion limited aggregation based on a cellular automata approach is presented. The geometry resembles electrochemical deposition - ``ions'' diffuse at random from the top of a container…
In this work we report studies of nitrogen adsorption and desorption onto solid surfaces using computer simulations of the three dimensional Ising model, for systems with complex porous structures at the mesoscopic and microscopic levels. A…
The conversion of $\mathrm{CO_2}$ to value-added compounds is an important part of the effort to store and reuse atmospheric $\mathrm{CO_2}$ emissions. Here we focus on $\mathrm{CO_2}$ hydrogenation over so-called inverse catalysts:…
We study the atomic oxygen adsorption on Pb(111) surface by using density-functional theory within the generalized gradient approximation and a supercell approach. The atomic and energetic properties of purely on-surface and subsurface…
The Ionization Potentials of small Li_N clusters are calculated with a Shell Correction Method. They are used to illustrate that, within the jellium approximation, deformed cluster shapes provide an adequate description of the observed…