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We investigate the adsorption of a single tetracyanoethylene (TCNE) molecule on the silver (001) surface. Adsorption structures, electronic properties, and scanning tunneling microscopy (STM) images are calculated within density-functional…
We investigate the adsorption of cobalt phthalocyanine (CoPc) molecules on a thin layer of cobalt oxide grown on Ir(100). To that end we compare the results of low-temperature scanning tunneling microscopy (STM) with those of ab-initio…
The DFT/vdW-WF method, recently developed to include the Van der Waals interactions in Density Functional Theory (DFT) using the Maximally Localized Wannier functions, is applied to the study of the adsorption of rare-gas atoms (Ne, Ar, Kr,…
The molecular mechanisms by which organic additives such as saccharin control microstructure in nickel electrodeposition remain inadequately understood, particularly the role of the intense interfacial electric field. This study employs…
In the X-ray spectra of most X-ray dim isolated neutron stars (XDINSs) absorption features with equivalent widths (EWs) of 50 -- 200 eV are observed. We theoretically investigate different models to explain absorption features and compare…
This paper reviews recent progress in the study of rare gas films on quasicrystalline surfaces. The adsorption of Xe on the 10-fold surface of decagonal Al-Ni-Co was studied using low-energy electron diffraction (LEED). The results of these…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…
The adsorption of potassium on the Cu(111) surface in a 2x2 pattern has been simulated with all-electron full-potential density functional calculations. The top site is found to be the preferred adsorption site, with the other highly…
The Niobium surface is almost always covered by a native oxide layer which greatly influences the performance of superconducting devices. Here we investigate the highly stable Niobium oxide overlayer of Nb(110), which is characterised by…
Layered transition metal trichalcogenides MPX$_3$ (M: transition metal; X: S, Se) demonstrate a wide spectrum of properties and are widely proposed as effective materials for the water splitting reactions. Among these materials, NiPX$_3$…
Extensive density-functional calculations are performed to understand atomic chemisorption on the TiC(111) and TiN(111) surfaces, in particular the calculated pyramid-shaped trends in the adsorption energies for second- and third-period…
We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111) surfaces in top and hollow sites. The study has been performed using the local density approximation, the gradient corrected functional PBE, and the hybrid…
(abridged) We analyzed the archived XMM-Newton observation of the poorly studied low-mass X-ray binary XTE J1710-281 performed in 2004 that covered one orbital period of the system (3.8 hr). The source shows dips as well as eclipses, hence…
A novel method for measuring the surface coverage of randomly distributed cylindrical nanoparticles such as nanorods and nanowires, using atomic force microscopy (AFM), is presented. The method offers several advantages over existing…
Recently, convincing evidence was found for extremely large X-ray absorption by column densities $> 10^{23} cm^{-2}$ in broad absorption line quasars. One consequence of this is that any soft X-ray emission from these QSOs would be the…
Nanotubes of various kinds have been prepared in the last decade, starting from the discovery of carbon nanotubes. Recently other types of nanotubes including metallic (Au), inorganic (TiO2, HfS2, V7O16, CdSe, MoS2), and polymeric…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
X-ray absorption fine-structure (XAFS) measurements supported by {\em ab initio} computations within the density functional theory (DFT) are employed to systematically characterize Fe-doped as well as Fe and Si-co-doped films grown by…
Between July 2012 and February 2013, NuSTAR and XMM-Newton performed four long-look joint obser- vations of the type 1.8 Seyfert, NGC 1365. We have analyzed the variable absorption seen in these observations in order to characterize the…
First principles density functional calculations are used to study the early oxidation stages of the Mg(0001) surface for oxygen coverages 1/16 <= Theta <= 3 monolayers. It is found that at very low coverages O is incorporated below the…