Related papers: Core electron binding energies of adsorbates on Cu…
X-ray photoelectron spectroscopy (XPS) combined with first principles modeling is a powerful tool for determining the chemical composition and electronic structure of novel materials. Of these, graphene is an especially important model…
Theoretical calculations of core electron binding energies are important for aiding the interpretation of experimental core level photoelectron spectra. In previous work, the $\Delta$-Self-Consistent-Field ($\Delta$-SCF) method based on…
The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method permits calculations of core electron binding energies in materials and molecules at a modest computational cost. However, it has been reported that whilst this method works well for…
The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method has been established as an accurate and computationally efficient approach for calculating absolute core electron binding energies for light elements up to chlorine, but relatively…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
Core-electron x-ray photoelectron spectroscopy is a powerful technique for studying the electronic structure and chemical composition of molecules, solids and surfaces. However, the interpretation of measured spectra and the assignment of…
We show that a simple first-principles correction based on the difference between the singlet-triplet CO excitation energy values obtained by DFT and high-level quantum chemistry methods yields accurate CO adsorption properties on a variety…
Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical…
We have performed high resolution XPS experiments of the Ru(0001) surface, both clean and covered with well-defined amounts of oxygen up to 1 ML coverage. For the clean surface we detected two distinct components in the Ru 3d_{5/2} core…
Recent studies of core-level X-ray photoelectron spectroscopy (XPS) spectra of silicene on ZrB$_2$(0001) were found to be inconsistent with the density of states (DOS) of a planar-like structure that has been proposed as the ground state by…
Core level binding energies and absorption edges are at the heart of many experimental techniques concerned with element-specific structure, electronic structure, chemical reactivity, elementary excitations and magnetism. X-ray…
We develop a first-principles scheme based on the continued fraction approach an d ultrasoft pseudopotentials to calculate K-edge X-ray absorption spectra in solids. The method allows for calculations of K-edge X-ray absorption spectra in…
Optical properties of multilayer semi-conductor nano-emitters are crucially dependent on the relative energy levelsof their different components. For core/shell quantum dots, the relative energy difference between conduction bandedge of…
Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally…
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…
Recent high-throughput studies of copper-based semiconductors have identified potassium-based copper chalcogenides, KCuA (A $\in$ Te, Se, S) as optimal light absorbers in photovoltaic and photoelectrochemical devices. In this work, we…
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…
Chemisorption process and catalytic activity of CO to CO2 conversion on PdXRu1-X (X : 0, 0.1, 0.3, 0.5, 0.7, 0.9 and 1) extended as a benchmark for further investigation of very complex nanoparticle (NP) structures have been checked into…
The correct referencing of the binding energy (BE) scale is essential for the accuracy of chemical analysis by x-ray photoelectron spectroscopy. The C 1s C C/C-H peak from adventitious carbon (AdC), most commonly used for that purpose, was…
Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion \Delta Self-Consistent…