相关论文: Cs adsorption on Si(001) surface: ab initio study

We demonstrate and interpret a technique of laser-induced formation of thin metallic films using alkali atoms on the window of a dense-vapour cell. We show that this intriguing photo-stimulated process originates from the adsorption of Cs…

We present ab-initio electronic structure calculations for the Si-terminated SiC(0001)$\sqrt{3}\times\sqrt{3}$ surface. While local density approximation (LDA) calculations predict a metallic ground state with a half-filled narrow band,…

We report on Doppler-free laser spectroscopy in a Cs vapor cell using a dual-frequency laser system tuned on the Cs D$_1$ line. Using counter-propagating beams with crossed linear polarizations, an original sign-reversal of the usual…

The behavior of a polyelectrolyte adsorbed on a charged surface of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low ionic strength medium, the transition is first-order…

Using density functional theory, we investigate the possible adsorption sites of CO molecules on the recently discovered Pt induced Ge nanowires on Ge(001). Calculated STM images are compared to experimental STM images to identify the…

The Cu nanowires were electrodeposited in polycarbonate track-etched (PCT) membrane. SEM, TEM and XPS techniques were used to characterize the morphology, structure and size of nanowires as well as chemical Composition. The absorption…

Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…

Here, we investigated the influence of physicochemical characteristics of chondroitin sulfate (CS) on its in vitro absorption and anti-inflammatory activity. We used eight different synthetic and natural CS samples with a range of molecular…

We investigate the hydrogen adsorption capacity of Na-coated carbon nanotubes (Na-SWCNTs) using first-principles electronic structure calculations at absolute temperature and pressure. A single Na atom is always found to occupy the hollow…

Supercapacitors, S-C - capacitors that take advantage of the large capacitance at the interface between an electrode and an electrolyte - have found many short-term energy applications. We concentrate here on optically induced, electrical…

Ceria (CeO2) is a promising catalyst for the reduction of carbon dioxide (CO2) to liquid fuels and commodity chemicals, in part because of its high oxygen storage capacity, yet the fundamentals of CO2 adsorption and initial activation on…

We have calculated the surface stress induced on adsorption of c(2x2) overlayers of O and C, using first principles electronic structure calculations based on density functional theory within the local density approximation(LDA) and…

We identify the atomic structure of the Au/Si(111)-5x2 surface by using density functional theory calculations. With seven Au atoms per unit cell, our model forms a bona fide 5x2 atomic structure, which is energetically favored over the…

In the present work, we study the structures and molecular geometries of $CH_{4}$, $SO_{2}$ and $O_{2}$ adsorbed on $Cr_{2}O_{3}(0001)$. Using computational calculations based on the density functional theory (DFT), we analyze the most…

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…

We report on experimental evidence for the formation of a two dimensional Si/Au(110) surface alloy. In this study, we have used a combination of scanning tunneling microscopy, low energy electron diffraction, Auger electron spectroscopy and…

We characterise the structural properties of the quasi-liquid layer (QLL) at two low-index ice surfaces in the presence of sodium chloride (Na$^+/$Cl$^-$) ions by molecular dynamics simulations. We find that the presence of a high surface…

We found that a surface state induced by hydrogenation on the surface of SrTiO$_{3}$(001) (STO) did not obey the rigid band model, which was confirmed by in situ electrical resistivity measurements in ultrahigh vacuum. With exposure of…

The ability of metal adsorption to transfer charge to the surface of single molecular carbon sheets is explored in this paper. Though other metals are considered we basically will deal with Lithium We concentrate on fairly small sheets and…

The effects of chemical disorder on the electronic and optical properties of semiconductor alloy multilayers are studied based on the tight-binding theory and single-site coherent potential approximation. Due to the quantum confinement of…