Related papers: Electronic Structures and Bonding of Oxygen on Plu…

We performed high-dimensional quantum dynamical calculations of the dissociative adsorption and associative desorption of hydrogen on Cu(111). The potential energy surface (PES) is obtained from density functional theory calculations. Two…

First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…

We demonstrate that angle-resolved soft x-ray spectroscopy can resolve absorption by inequivalent oxygen sites and by different orbitals belonging to the same site in NaV2O5. By rotating the polarization direction, we see a dramatic change…

First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Mg adsorption on the Si(001) surface for 1/4, 1/2 and 1 monolayer coverages. For both 1/4 and 1/2…

The adsorption kinetics of the cationic surfactant dodecyltrimethylammonium bromide at the air-water interface has been studied by the maximum bubble pressure method at concentrations below the critical micellar concentration. At short…

To enhance our understanding of oxidation in high-entropy alloys, the early stages of oxidation on the surface of Al10Nb15Ta5Ti30Zr40 were studied using density functional theory and thermodynamic modeling. Surface slabs were generated from…

The interaction of CO with the Fe3O4(001)-(rt2xrt2)R45{\deg} surface was studied using temperature programmed desorption (TPD), scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS), the latter both under ultrahigh…

In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D…

The results of a density-functional-theory study of the formation energies of (100)- and (111)-faceted steps on the Pt(111) surface, as well as of the barrier for diffusion of an adatom on the flat surface, are presented. The step formation…

Electron stimulated desorption of cyclopentene from the Si(100)-2x1 surface is studied experimentally with cryogenic UHV STM and theoretically with transport, electronic structure, and dynamical calculations. Unexpectedly for a saturated…

The adsorption and dissociation of nitrogen molecule on Fe(111) surface is studied by density functional theory calculations. The simulation results show that the molecule needs to acquire parallel orientation with respect to the surface…

We present an accurate, first-principles study of the electronic structure and absorption spectrum of bulk copper within Density Functional Theory in the Local Density Approximation (DFT-LDA), including the study of intraband transitions.…

Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…

We study the adsorption geometry of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA) on Ag(111) and Cu(111) using X-ray standing waves. The element-specific analysis shows that the carbon core of the molecule adsorbs in a planar…

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…

Since their discovery nearly a decade ago, plutonium-based superconductors have attracted considerable interest, which is now heightened by the latest discovery of superconductivity in PuCoIn5. In the framework of density functional theory…

The mechanism of adsorption of the 1,4,5,8-naphthalene-tetracarboxylic-dianhydride (NTCDA) molecule on the Ag(110) surface is elucidated on the basis of extensive density functional theory calculations. This molecule, together with its…

The interaction of trimethyl methylcyclopentadienyl platinum (MeCpPtMe3) with a fully hydroxylated SiO2 surface has been explored by means of ab initio calculations. A large slab model cut out from the hydroxylated beta-cristobalite SiO2…

First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe. Internal strains/stresses upon hydrogen…

The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…