Related papers: Density functional theory study of Fe(II) adsorpti…
A long-standing controversy related to the dimer pattern formed by S atoms in methanethiol ($CH_{3}SH$) on the Au(111) surface has been resolved using density functional theory. For the first time, dimerization of methanethiol adsorbates on…
Effect of ionic solute on a near-critical binary aqueous mixture confined between charged walls with different adsorption preferences is considered within a simple density functional theory. For the near-critical system containing small…
The electronic properties of TiO$_2$ nanostructure are explored using density functional theory. The adsorption properties of acetone on TiO$_2$ nanostructure are studied in terms of adsorption energy, average energy gap variation and…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration in which O adatoms decorate the upper side of…
The adsorption of 1,4-benzenediamine (BDA) on the Au(111) surface and azobenzene on the Ag(111) surface is investigated using density functional theory (DFT) with a non-local density functional (vdW-DF) and a semi-local…
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…
Adsorption of CO$_2$ on a semiconductor surface is a prerequisite for its photocatalytic reduction. Owing to superior photocorrosion resistance, nontoxicity and suitable band edge positions, TiO$_2$ is considered to be the most efficient…
This study employs classical Density Functional Theory (cDFT) to investigate the adsorption isotherms and structural information of H2 and CH4 fluids inside MOF-5. The results indicate that the adsorption of both fluids is highly dependent…
We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a…
Diamond displays outstanding chemical, physical, and tribological properties, making it attractive for numerous applications ranging from biomedicine to tribology. However, the reaction of the materials with molecules present in the air,…
We present a computational study into the adsorption properties of CO$_2$ on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy…
We report on a computational study of the clean and oxygen-covered Rh(110) surface, based on density-functional theory within the local-density approximation. We have used plane-wave basis sets and Vanderbilt ultra-soft pseudopotentials.…
We obtained high-resolution VLT and FUSE spectra of the quasar HE2347-4342 to study the properties of the intergalactic medium between redshifts z=2.0-2.9. The high-quality optical spectrum allows us to identify approximately 850 HeII…
We study adsorption sites of a single Xe adatom on Nb(110) surface using a density functional theory approach: The on-top site is the most favorable position for the adsorption. We compare the binding features of the present study to…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
Atomic-scale investigations of metal oxide surfaces exposed to aqueous environments are vital to understand degradation phenomena (e.g. dissolution and corrosion) as well as the performance of these materials in applications. Here, we…
We report on first-principle based studies of the adsorption interaction of astatine species on a gold surface. These studies are aimed primarily at the support and interpretation of gas chromatographic experiments with Superheavy Elements,…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…