相关论文: A Nexafs Study of Nitric Oxide Layers Adsorbed fro…
Electronic structure calculations are performed to obtain the As-exposed Si(211) and the Te adsorbed As-exposed Si(211) surface. Arsenic-exposed Si(211) may be obtained by adsorbing As on Si(211) or by replacing surface Si atoms by As.…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
We present the results of X-ray spectral analysis of the Seyfert type 2 galaxy Mrk 417 observed by the NuSTAR (3-60 keV) and the Swift/BAT (14-150) observatories. The NuSTAR data shows a good fit with a baseline model which composed of an…
In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D…
The DFT/vdW-WF2s1 method, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the…
The adsorption and dissociation of H$_2$, O$_2$, and H$_2$O on Ni-Fe alloys with variable Fe:Ni ratio are studied by means of Density Functional Theory calculations. The alloy composition deeply influences the thermochemistry of the…
To understand the nature of transient obscuring outflows in active galactic nuclei, we observed the Seyfert 1 galaxy NGC 3783 on two occasions in December 2016 triggered by Swift monitoring indicating strong soft X-ray absorption in…
Theory of optical absorption of linearly and circularly polarized light in surface and edge states in topological insulators is developed for a nonlinear in light intensity regime. The absorbance for surface states and the absorption width…
Using two different experimental techniques, namely, chemical vapor deposition (CVD) and physical vapor deposition (PVD), we deposited a Lead sulphide (PbS) thin films with a very small lifetime. We investigated the morphology of the…
We present a comprehensive computational framework for reproducing the full X-ray absorption fine structure (XAFS) through quantum-chemical simulations. The near-edge region is accurately captured using an efficient implementation of…
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…
B and N K-edge x-ray absorption spectroscopy measurements have been performed on three BN thin films grown on Si substrates using ion-assisted pulsed laser deposition. Comparison of the films' spectra to those of several single-phase BN…
The geometrical and electronic properties of the monolayer (ML) of tetracene (Tc) molecules on Ag(111) are systematically investigated by means of DFT calculations with the use of localized basis set. The bridge and hollow adsorption…
The electronic structure of ZnPc, from sub-monolayers to thick films, on bare and iodated Pt(111) is studied by means of X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS) and scanning tunneling microscopy (STM).…
We have examined the physical conditions in the narrow-line region of the well-studied Seyfert galaxy NGC 4151, using long-slit spectra obtained with the Hubble Space Telescope/Space Telescope Imaging Spectrograph (HST/STIS). The data were…
CO adsorption on Cu(111) and Cu(001) surfaces has been studied within ab-initio density functional theory (DFT). The structural, vibrational and thermodynamic properties of the adsorbate-substrate complex have been calculated. Calculations…
Hydride precipitation in niobium-based, superconducting circuits is a damaging side-effect of hydrofluoric acid treatments used to clean and thin the Nb surface oxides and Si oxides. The precipitate microstructure is difficult to probe…
Near-perfect absorbers (NPAs) efficiently absorb visible light with a layered nanostructure that is thinner than the diffusion lengths of photogenerated charge carriers. We overcame existing limitations in fabricating their nanoparticulate…
The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…
Many ordered adlayer structures have been reported for CO on the (100) surfaces of Pt, Rh, Pd, Ni and Cu. Also, some ordered structures are known for NO on the same surfaces. The current review includes all those articles that give a…