相关论文: Cs adsorption on Si(001) surface: ab initio study
The photo-induced desorption and oxidation of CO on Ru(0001) is simulated using ab initio molecular dynamics with electronic friction that accounts for the non-equilibrated excited electrons and phonons. Different (O,CO) coverages are…
Using density functional (DF) and Monte Carlo methods, we have studied the properties of Ne adsorbed on a Cs surface, focusing on the region at and near saturated vapor pressure (SVP). In the case of Ne/Rb, the experimental data of Hess,…
Halogen monolayer on a silicon surface is attracting active attention for applications in electronic device fabrication with individual impurities. To create a halogen mask for the impurities incorporation, it is desirable to be able to…
Silicon nanocrystals with diameters between 1 and 3 nm and surfaces passivated by chlorine or a mixture of chlorine and hydrogen were modeled using density functional theory, and their properties compared with those of fully hydrogenated…
Saturation effects affecting absorption and fluorescence spectra of an atomic vapor confined in an Extremely Thin Cell (cell thickness $L < 1 \mu m$) are investigated experimentally and theoretically. The study is performed on the $D_{2}$…
Coating and reflecting thin films for energy harvesting purposes are interesting topics in both theoretical and experimental research. The thin film could help to enhance the absorption of the system via its specific optical properties…
We investigated STM-induced chlorine desorption and lithographic patterning of Cl-terminated Si(100)-(2x1) surfaces at sample temperatures from 4 K to 600 K. STM lithography has previously focused on hydrogen-based chemistry for donor…
We use scanning tunneling microscopy (STM) and Auger electron spectroscopy to study the behavior of adsorbed phosphine (PH$_{3}$) on Si(001), as a function of annealing temperature, paying particular attention to the formation of the Si-P…
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 use first-principles methods to investigate the adsorption of Cu, Pb, Ag, and Mg onto a H-terminated Si surface. We show that Cu and Pb can adsorb strongly while Ag and Mg are fairly inert. In addition, two types of adsorption states are…
We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111) surfaces in top and hollow sites. The study has been performed using the local density approximation, the gradient corrected functional PBE, and the hybrid…
We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a Platinum (111) surface. A four-component relativistic density functional method was applied to account for a proper description of…
Our ab initio calculations of CO adsorption energies on low miller index (111), (100), stepped (211), and kinked (532) gold surfaces show a strong dependence on local coordination with a reduction in Au atom coordination leading to higher…
Absorption imaging is a commonly adopted method to acquire, with high temporal resolution, spatial information on a partially transparent object. It relies on the interference between a probe beam and the coherent response of the object. In…
The energetics of H$_2$ interacting with the Si(100) surface is studied by means of {\em ab initio} total energy calculations within the framework of density functional theory. We find a direct desorption pathway from the mono-hydride phase…
Future laser-interferometric gravitational wave detectors (GWDs) will potentially employ test mass mirrors from crystalline silicon and a laser wavelength of $1550\,\rm{nm}$, which corresponds to a photon energy below the silicon bandgap.…
Through systematic experimental and theoretical studies of layer-thickness-dependent absorption in semiconducting MoSe$_2$ and WS$_2$ across the visible to near-infrared spectral range, we demonstrate a universal absorption behavior in…
The results of a study that helps understand the mechanisms of adsorption of polyelectrolytes on particles, using numerical simulation methods, specifically the one known as dissipative particle dynamics are reported here. The adsorption of…
A spherical quantum dot (QD) heterosystem CdS/SiO$_2$ has been studied. Each QD has a hydrogen-like impurity in its center. Besides that, it has been accounted that a polarization trap for electron exists at the interfaces due to the…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…