sp(2)/sp(3) hybridization ratio in amorphous carbon from C 1s core-level shifts: X-ray photoelectron spectroscopy and first-principles calculation
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We present a combined experimental and theoretical study of the CO2 interaction with the Ni(110) surface. Photoelectron spectroscopy, temperature-programmed desorption, and high-resolution electron energy loss spectroscopy measurements are performed at dif ...
Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
We applied density functional theory based on ultrasoft pseudopotentials to study the structural properties of Ir-4 clusters both in the gas phase and adsorbed on a MgO(100) surface. To resolve the discrepancy between experimental data which suggest a tetr ...
The surface electronic and mol. structure of a new org. chromophore useful for dye-sensitized nanostructured solar cells was studied by electron spectroscopy. Initially the use of a simple mol. system contg. the polyene-diphenylaniline chromophore in a sol ...
Using a first-principles approach, we investigate the origin of the fine structure in Si 2p photoelectron spectra at the Si(100)-(2x1) surface and at the Si(100)-SiO2 interface. Calculated and measured shifts show very good agreement for both systems. By u ...
Hydrogen atoms introduced into a bulk of rare earth-transition metal compound influence the electronic structure of the material. Additional electrons are expected to change the number of free electrons per volume unit present in the system. Electron energ ...
We report on a comparative measurement of intergranular bismuth coverage on a copper substrate using Auger electron spectroscopy (AES), x-ray photoelectron spectroscopy (XPS) and Rutherford backscattering spectroscopy (RBS). Bicrystalline copper samples we ...
A simple scheme for the evaluation of the core spin-polarization contribution within pseudopotential electronic structure methods is proposed. The method uses a reconstruction of the all-electron wave functions and the frozen valence spin-d. approxn. to so ...
This thesis deals with the self-organization of individual building blocks, specifically organic molecules and metal atoms, into supramolecular structures on metal surfaces under ultra high vacuum conditions (UHV). Self-organization of supramolecular syste ...
By using first-principles molecular dynamics within density functional theory, we study the structural properties of amorphous GeSe2 at T = 300 K. The amorphous configurations have been obtained via cooling from the liquid state followed by extensive relax ...