Related papers: Insights into the function of silver as an oxidati…
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…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
Tribological phenomena such as adhesion, friction, and wear can undermine the functionality of devices and applications based on the diamond-silica interface. Controlling these phenomena is highly desirable, but difficult since extrinsic…
Phase stabilities of Hf-Si-O and Zr-Si-O have been studied with first-principles and thermodynamic modeling. From the obtained thermodynamic descriptions, phase diagrams pertinent to thin film processing were calculated. We found that the…
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
Oxygen impurities in uranium nitride (UN) are reported to influence its swelling behavior under irradiation, yet the underlying mechanism remains unknown. In this work, we develop a first-principles model that quantifies the interaction of…
Angle-resolved photoemission spectroscopy and Auger electron spectroscopy have been applied to study the intercalation process of silver underneath a monolayer of graphite (MG) on Ni(111). The room-temperature deposition of silver on top of…
Possibility for the formation of stable Al atomic wire on the Si(211) surface is investigated using density functional theory based total energy calculations. The stable adsorption sites and the surface structures at various sub-monolayer…
Oxidation and tarnishing are the two most common initial steps in the corrosive process of metals at ambient conditions. These are always initiated with O and S binding to a metallic surface, so that one can use the binding energy as a…
A catalyst surface may be exposed to strain due to application of load or interfacing with a substrate with large lattice mismatch. In order to test the effect of strain on catalytic efficiency, we use Density Functional Theory +U (DFT+U)…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
A recent report [Kiguchi {\it et al.}, Phys. Rev. B {\bf 68}, 115402 (2003)] that the (111) surface of 5 MgO layers grown epitaxially on Ag(111) becomes metallic to reduce the electric dipole moment raises a question of what will happen…
We use the one-dimensional object-oriented particle-in-cell Monte Carlo collision code {\tt oopd1} to explore the spatio-temporal evolution of the electron heating mechanism in a capacitively coupled oxygen discharge in the pressure range…
We investigate the thermal behavior of the (111) surface of silver, using phonon frequencies obtained from ab initio total energy calculations, and anharmonic effects treated within a quasiharmonic approximation. Our results reproduce the…
Oscillatory density profiles (layers) have previously been observed at the free surfaces of liquid metals, but not in other isotropic liquids. We have used x-ray reflectivity to study a molecular liquid, tetrakis(2-ethylhexoxy)silane. When…
La0.7Ba0.3MnO3 (LBMO):Agx (x = 0.0, 0.1, 0.2, 0.3, and 0.4) composites are synthesized by solid-state reaction route, the final sintering temperatures are varied from 1300 (LBMO1300Ag) to 1400 0C (LBMO1400Ag), and their physical properties…
We use multi-scale modeling to analyze laser-induced fluorescence (LIF) measurements of the CO oxidation reaction over Pd(100) at near-ambient reaction conditions. Integrating density-functional theory based kinetic Monte Carlo simulations…
It is shown that producing PrBaCo2O5 and Ba0.5Sr0.5Co0.8Fe0.2O3 nanoparticle by a scalable synthesis method leads to high mass activities for the oxygen evolution reaction with outstanding improvements by 10 and 50 times, respectively,…
We propose silver-based oxides with layered perovskite structure as candidates of exhibiting intriguing feature of strongly correlated electrons. The compounds show unique covalence between Ag d and O p orbitals with the strong electron…