Related papers: Cysteine and cystine adsorption on FeS$_{2}$(100)
We report a first-principles calculation that models the effect of iron (Fe) atoms on the adsorption of a tungsten (W) atom on W(100) surfaces. The adsorption of a W atom on a clean W(100) surface is compared with that of a W atom on a…
Extensive density-functional calculations on atomic chemisorption of H, B, C, N, O, F, Al, Si, P, S, and Cl on the polar TiC(111) and TiN(111) yield similar adsorption trends for the two surfaces: (i) pyramid-like adsorption-energy trends…
Sulphur depletion in the interstellar medium (ISM) is a long-standing issue, as only 1% of its cosmic abundance is detected in dense molecular clouds (MCs), while it does not appear to be depleted in other environments. In addition to gas…
The possibility of having positronium (Ps) physisorbed at a material surface is of great fundamental interest, since it can lead to new insight regarding quantum sticking and is a necessary first step to try to obtain a Ps$_2$ molecule on a…
The depletion of iron and sulphur into dust in the interstellar medium and the exact nature of interstellar amorphous silicate grains is still an open question. We study the incorporation of iron and sulphur into amorphous silicates of…
We aim at assessing what are the most dominant dust species or types, including silicate and iron oxide grains present in the ISM, by using recent observations of dust depletion of galaxies at various evolutionary stages. We use the…
Understanding the interaction between hydrogen cyanide (HCN) and silicate surfaces is crucial for elucidating the prebiotic processes occurring on interstellar grain cores, as well as in cometary and meteoritic matrices. In this study, we…
We present an ab initio study of the structural and electronic properties of styrene molecules adsorbed on the dimerized Si(100) surface at different coverages, ranging from the single-molecule to the full monolayer. The adsorption…
High-resolution X-ray spectroscopy provides a powerful probe of the interstellar medium (ISM), giving direct access to the composition and physical state of dust grains and atomic species in dense environments. We present a study of the gas…
Lunar sulfides and oxides are a significant source of noble and base metals and will be vital for future human colonies' self-sustainability. Sulfide detection (pyrite and troilite) applies to many technological fields and use cases, for…
The adsorption of potassium on the Cu(111) surface in a 2x2 pattern has been simulated with all-electron full-potential density functional calculations. The top site is found to be the preferred adsorption site, with the other highly…
The adsorption of $CO_2$ on the $Fe_3$$O_4$(001)-($\sqrt{2}$ $\times$ $\sqrt{2}$)R45{\deg} surface was studied experimentally using temperature programmed desorption (TPD), electron spectroscopies (UPS and XPS), and scanning tunneling…
Understanding specific ion adsorption within the inner Helmholtz layer remains central to electrochemistry yet experimentally elusive. Here we directly quantify counterion adsorption and extract the associated thermodynamic parameters…
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…
We have studied the absorption spectra of x-ray irradiation-induced Ce2+ and Pr2+ ions in crystals of alkaline-earth fluorides. We have calculated absorption spectra of divalent praseodymium ions in SrF2 crystals doped with Pr2+ for the…
We present a high-resolution spectral study of Fe L-shell extinction by the diffuse interstellar medium (ISM) in the direction of the X-ray binaries Cygnus X-1 and GX 339-4, using the XMM-Newton reflection grating spectrometer. The majority…
The X-ray Imaging Spectroscopy Mission (XRISM) provides the best spectral resolution with which to study Sulfur (S) K-shell photoabsorption features from the interstellar medium (ISM). For the first time, we demonstrate the high-signal…
Adsorption of Fe on the rutile (110)-surface is investigated by means of {\it ab initio} density functional theory calculations. We discuss the deposition of single Fe atoms, an increasing Fe coverage, as well as the adsorption of small Fe…
Oxygen molecule adsorptions on a Pu (100) surface have been studied in detail, using the generalized gradient approximation to density functional theory. Dissociative adsorption with a layer by layer alternate spin arrangement of the…
By means of density functional theory we have undertaken a structural, electronic and magnetic survey of the adsorption of the Fe_xPt_y(x,y=<4) clusters on MgO (001) surface under the generalized gradient approximation. We have tested…