相关论文: Adsorption of silicon on Au(110): an ordered two d…
We investigate the work function (WF) variation of different Au crystallographic surface orientations with carbon atom adsorption. Ab-initio calculations within density-functional theory are performed on carbon deposited (100), (110), and…
Systematic studies of the gradual fabrication by means of carbon ion-implantation of high-quality 6H-SiC layers on silicon surfaces have been carried out. The fluence of carbon ions varied from 5*10^15 cm-2 to 10^17 cm-2. Results of…
Single-domain, epitaxially-grown Nb(110)/Au(111)/Nb(110) trilayers are studied in order to elucidate the superconducting proximity effect in the Au(111) layer. The critical current density, superconducting coherence length, and…
The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as…
Metamaterial-based absorbers have been extensively investigated in the terahertz (THz) range with ever increasing performances. In this paper, we propose an all-dielectric THz absorber based on doped silicon. The unit cell consists of a…
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…
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…
In this paper, we report on the optical absorption in porous silicon. We model the absorption process assuming that porous silicon is a pseudo 1D material system having a distribution of band gaps. We show that in order to explain the…
Based on BFS model and using Monte Carlo simulation we confirms the de-alloying in immiscible Au/Ni(110) system, and the critical Au coverage when de-alloying happens is also consistent with experiments. At the same time our simulation show…
The adsorption and dissociation of H$_2$, O$_2$, and H$_2$O on Ni-Fe alloys with variable Fe:Ni ratio are studied by means of Density Functional Theory calculations. The alloy composition deeply influences the thermochemistry of the…
The formation of atomic wires via pseudomorphic step-edge decoration on vicinal silicon surfaces has been analyzed for Ga on the Si(112) surface using Scanning Tunneling Microscopy and Density Functional Theory calculations. Based on a…
The nonlinear characteristics of hydrogenated amorphous silicon nanowires are experimentally demonstrated. A high nonlinear refractive index, n2=1.19 x 10-17 m2/W, combined with a low two-photon absorption, 0.14 x 10-11 m/W, resulted in a…
We demonstrate for the first time that when a methanethiol adsorbed on the regular Cu(111) surface, the dissociative structure is thermodynamically more stable than the intact one. The computational results show that at low temperature the…
This paper reports state-of-the-art electronic structure calculations on the deposition of strontium on the technologically relevant, (001) orientated silicon surface. We identified the surface reconstructions from zero to four thirds…
Crystalline silicon is currently being discussed as test-mass material for future generations of gravitational wave detectors that will operate at cryogenic temperatures. We present optical absorption measurements on a large-dimension…
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…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…
Au nanoclusters grown on SiO$_2$ by physical vapor deposition are exposed to Br$_2$ and then measured with 1.5 keV Na$^+$ low energy ion scattering. It is found that the clusters are able to dissociate the molecules which then adsorb as…
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials with associated basis sets (HWECP's) for gallium and arsenic have been used to investigate the…
We investigated the adsorption of iodine on silver (111) in ultra-high vacuum. Using low-temperature scanning tunneling microscopy (LT-STM) measurements we catalog the complex surface structures on the local scale. We identified three…