相关论文: A Nexafs Study of Nitric Oxide Layers Adsorbed fro…

Using density functional theory, we investigate the possible adsorption sites of CO molecules on the recently discovered Pt induced Ge nanowires on Ge(001). Calculated STM images are compared to experimental STM images to identify the…

State specific orbital optimized density functional theory (OO-DFT) methods like restricted open-shell Kohn-Sham (ROKS) can attain semiquantitative accuracy for predicting X-ray absorption spectra of closed-shell molecules. OO-DFT methods…

Surfaces (interfaces) dictate many physical and chemical properties of solid materials and adsorbates considerably affect these properties. Nitrogen molecules, which are the most abundant constituent in ambient air, are considered to be…

X-ray absorption near-edge spectroscopy (XANES), photoluminescence, cathodoluminescence and Raman spectroscopy have been used to investigate the chemical states of nitrogen dopants in ZnO nanowires. It is found that nitrogen exists in…

Adsorption properties of chain fluids are of interest from both fundamental and industrial points of view. Density Functional Theory (DFT) based models are among the most appropriate techniques allowing to describe surface phenomena. At the…

Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…

The FCC structure of Pd$\rm_{1-x}$Ag$\rm_{x}$ ($\rm{x}=$ 0.25, 0.50, 0.75) alloys is considered as a fuel cell component in this study. We have looked into its qualities as a component of a fuel cell to see whether it could be potentially…

The adsorption of oxygen on the Ag(001) is investigated by means of density functional techniques. Starting from a characterization of the clean silver surfaces oxygen adsorption in several modifications (molecularly, on-surface,…

The adsorption of the chiral molecule lactate on the intrinsically chiral noble metal surfaces Pt(321), Au(321) and Ag(321) is studied by Density Functional Theory calculations. We use the oPBE-vdW functional which includes van der Waals…

By means of density functional theory we have undertaken a structural, electronic and magnetic survey of the adsorption of the Fe_xPt_y(x,y=<4) clusters on MgO (001) surface under the generalized gradient approximation. We have tested…

While the diffusion of hydrogen on silicon surfaces has been relatively well characterised both experimentally and theoretically, the diffusion around corners between surfaces, as will be found on nanowires and nanostructures, has not been…

We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…

We characterized CO2 adsorption and diffusion on the missing row reconstructed Cu(100)-O surface using a combination of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations with dispersion. We deposited CO2…

We investigate Co nanostructures on Bi$_{2}$Se$_{3}$ by means of scanning tunneling microscopy and spectroscopy [STM/STS], X-ray absorption spectroscopy [XAS], X-ray magnetic dichroism [XMCD] and calculations using the density functional…

The electronic excitation occurring on adsorbates at ultrafast time scales from optical lasers that initiate surface chemical reactions is still an open question. Here, we report the ultrafast temporal evolution of X-ray absorption…

The luminous infrared-loud quasar IRAS 13349+2438 was observed with the XMM-Newton Observatory as part of the Performance Verification program. The spectrum obtained by the Reflection Grating Spectrometer (RGS) exhibits broad (v ~ 1400 km/s…

The methane-nitrogen phase diagram of Prokhvatilov and Yantsevich (1983) indicates that at temperatures relevant to the surfaces of icy dwarf planets like Pluto, two phases contribute to the methane absorptions: nitrogen saturated with…

We report the results of a spectral analysis over the range 0.1-200 keV performed on the dipping source X 1822-371 observed by BeppoSAX. We find the best fit to the continuum using a partially covered Comptonization model, due to scattering…

My thesis mostly focusses on the systems of porphyrin molecules adsorbed on single-crystalline metallic surfaces. Cyclic tetrapyrrole porphyrins play key roles in many important chemical and biological processes, such as oxygen transport in…

The remarkably strong chemical adsorption behaviors of nitric oxide on magnesia (001) film deposited on metal substrate have been investigated by employing periodic density functional calculations with Van der Waals corrections. The…