Nitrogen 1s core-level shifts at the NH3 saturated Si(100)-2 x 1 surface: a first-principles study
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A first-principle approach allows the study of relaxed structural models for surfaces and interfaces. This is a powerful tool for the study of the local bonding. The utility of the first-principle theory is substantially extended through the calculation of ...
We have determined equilibrium geometries and electronic properties of neutral and anionic Cu-n (n = 2,9) clusters by means of first principles calculations in which s and d electrons are treated on equal footing. We find that the calculated electronic den ...
Spectromicroscopy with the imaging technique of X-ray photoelectron emission microscopy (X-PEEM) is a microchemical analytical tool installed in many synchrotron radiation laboratories, and which is finding application in diverse fields of research. The me ...
We describe a new pulsed laser deposition (PLD) system that is linked to an angle-resolved photoemission (ARPES) chamber at the Synchrotron Radiation Center (SRC) in Wisconsin, USA. We also discuss our first results on epitaxially grown YBa2Cu3O7-delta (YB ...
The potentially extractable information carried by photoelectron spectromicroscopy data is analyzed. The results are used into finding practical optimization rules for different types of photoemission spectroscopy, microscopy, and spectromicroscopy experim ...
We demonstrate the possibility of using x-ray photoemission spectroscopy (XPS) to distinguish between the chemical properties of the neuron membrane and of the cytoplasm in brain cells. This was possible by analysing cells de-capped by using a newly develo ...
A first-principles investigation of Si 2p core-level shifts at the Si(001)-SiO2 interface is presented. We introduce several relaxed interface models obtained by attaching different crystalline forms of SiO2 to Si(001). These model structures contain the m ...
The combination of photoemission spectroscopy and high lateral resolution is rapidly evolving from feasibility tests to experiments. We discuss several important recent developments and results. ...
We studied liquid and vitreous SiO2 by performing first-principles molecular-dynamics simulations. Diffusion in the liquid is shown to occur through correlated jump events, which disrupt the network only for short time periods. The persistence of the netwo ...
Using a first-principles approach, we study the incorporation of nitrogen at the Si(001)-SiO2 interface by calculating N Is core-level shifts for several relaxed interface models. The unusually large shift with oxide thickness of the principal peak in phot ...