Related papers: GaAs(111)A and B in hydrazine sulfide solutions : …
Layered black arsenic (b-As) has recently emerged as a new anisotropic two-dimensional (2D) semiconducting material with applications in electronic devices. Understanding factors affecting the ambient stability of this material remains…
Solid mineral-based particles have been proposed as alternatives to sulfates for climate intervention by stratospheric aerosol injection, as a means for improving optical or chemical characteristics and thereby minimize risks and…
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 prepare monolayers of tantalum sulfide on Au(111) by evaporation of Ta in a reactive background of H$_2$S. Under sulfur-rich conditions, monolayers of 2H-TaS$_2$ develop, whereas under sulfur-poor conditions TaS forms, a structure that…
Investigation of phosphate species adsorption/desorption processes was performed on Ag(100) and Ag(111) electrodes in H$_{3}$PO$_{4}$, KH$_{2}$PO$_{4}$ and K$_{3}$PO$_{4}$ solutions by Current-Potential ($j-V$) profiles and Electrochemical…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…
The contact of water with graphene is of fundamental importance and of great interest for numerous promising applications, but how graphene interacts with water remains unclear. Here we used atomic force microscopy to investigate…
The presence of sulfur atoms on the Pd(100) surface is known to hinder the dissociative adsorption of hydrogen. Using density-functional theory and the full-potential linear augmented plane-wave method, we investigate the potential energy…
We study the adsorption behavior of Ga on (0001) GaN surfaces combining experimental specular reflection high-energy electron diffraction with theoretical investigations in the framework of a kinetic model for adsorption and ab initio…
CO adsorption on the Pt(111) surface is studied using first-principles methods. As found in a recent study [Feibelman, et al., J. Phys. Chem. B 105, 4018 (2001)], we find the preferred adsorption site within density functional theory to be…
Because gadolinium (Gd) has the highest thermal neutron capture cross section, resulting in an 8 MeV gamma cascade upon capture, it has been proposed for dissolution in water Cherenkov detectors to achieve efficient neutron tagging…
GeSn alloys are metastable semiconductors that have been proposed as building blocks for silicon-integrated short-wave and mid-wave infrared photonic and sensing platforms. Exploiting these semiconductors requires, however, the control of…
We use a 1D model to address photochemistry and possible haze formation in the irradiated warm Jupiter, 51 Eridani b. The intended focus was to be carbon, but sulfur photochemistry turns out to be important. The case for organic…
Motivated by recent STM experiments, we present a theoretical study of the electronic and magnetic properties of the Mn-induced acceptor level obtained by substituting a single Ga atom in the (110) surface layer of GaAs or in one of the…
We explore the combined impact of sulfur vacancies and electronic interactions on the optical properties of monolayer MoS$_2$. First, we present a generalized Anderson-Hubbard Hamiltonian that accounts for both randomly distributed sulfur…
The results of DFT GGA calculations on oxygen molecules adsorbed upon the (001) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i)…
Recently, the hydrogen adsorption and diffusion on the CeO2 (111) surface have been a vividly discussed topic because of its outstanding catalytic activity and selectivity in hydrogenation reactions. However, for the strongly reduced CeO2…
The geometrical and electronic properties of the monolayer (ML) of tetracene (Tc) molecules on Ag(111) are systematically investigated by means of DFT calculations with the use of localized basis set. The bridge and hollow adsorption…
We present first-principles studies of the adsorption of Sb and Ag on clean and Sb-covered Ag (111). For Sb, the {\it substitutional} adsorption site is found to be greatly favored with respect to on-surface fcc sites and to subsurface…
The diffusivity of Ga and Al adatoms on the (2x4) reconstructed GaAs(001) surface are evaluated using detailed ab initio total energy calculations of the potential energy surface together with transition state theory. A strong diffusion…