相关论文: Adsorption of silicon on Au(110): an ordered two d…
Atomic configurations of two or three Pd substituents on the Au(111) surface are investigated using the first-principles pseudopotential plane wave approach. Pd atoms are found to form second neighborhoods on PdAu(111). The Pd-d band…
The development of a materials platform that exhibits both superconducting and semiconducting properties is an important endeavour for a range of emerging quantum technologies. We investigate the formation of superconductivity in nanowires…
The synthesis of embedded silicon carbide was carried out in N type silicon samples having (100) and (111) orientations using high dose implantation of carbon ions at room temperature. The variation of dose was employed to get dose…
First-principles calculations based on density functional theory and the pseudopotential method have been used to investigate the energetics of H$_2$O adsorption on the (110) surface of TiO$_2$ and SnO$_2$. Full relaxation of all atomic…
An interaction potential energy between and adsorbate (Xe and Ar) and the 10-fold Al-Ni-Co quasicrystal is computed by summing over all adsorbate-substrate interatomic interactions. The quasicrystal atoms' coordinates are obtained from LEED…
Resonant x-ray reflectivity of the surface of the liquid phase of the Bi$_{43}$Sn$_{57}$ eutectic alloy reveals atomic-scale demixing extending over three near-surface atomic layers. Due to the absence of underlying atomic lattice which…
We propose that extended orientational correlations can appear at the surface of supercooled heavy noble liquid metals, due to the same compressive forces that cause reconstruction of their crystal surfaces. Simulations for liquid Au show a…
Sn adatoms on a Si(111) substrate with 1/3 monolayer coverage form a two-dimensional triangular adatom lattice with one unpaired electron per site and an antiferromagnetic Mott insulating state. The Sn layers can be modulation hole-doped…
Si(331)-(12x1) is the only confirmed planar silicon surface with a stable reconstruction located between (111) and (110). We have optimized the annealing sequence and are able to obtain almost defect free, atomically precise surface areas…
We present here a comprehensive search for the structure of the Si(553)-Au reconstruction. More than two hundred different trial structures have been studied using first-principles density-functional calculations with the SIESTA code. An…
Amorphous silicon films prepared by electron beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si…
The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…
Measurements of the surface x-ray scattering from several pure liquid metals (Hg, Ga, and In) and from three alloys (Ga-Bi, Bi-In, and K-Na) with different heteroatomic chemical interactions in the bulk phase are reviewed. Surface-induced…
We have carried out a density functional study of the localized constraint on the delocalized, unoccupied resonance states in a mono atomic Au chain on a NiAl(110) surface by adsorption of a CO molecule on one of the adatoms in the chain.…
Through systematic experimental and theoretical studies of layer-thickness-dependent absorption in semiconducting MoSe$_2$ and WS$_2$ across the visible to near-infrared spectral range, we demonstrate a universal absorption behavior in…
The adsorption of Ag$_3$ and Ag$_4$ clusters on the $\alpha$-Al$_2$O$_3$(0001) surface is explored with density functional theory. Within each adsorbed cluster, two different cluster-surface interactions are present. We find that silver…
Ab initio total-energy density-functional methods with supercell models have been employed to calculate the c(2x2) structure of the Br-adsorbed Ag(100) and Au(100) surfaces. The atomic geometries of the surfaces and the preferred bonding…
We study the three-dimensional structure formation when atoms are deposited onto a substrate with a decagonal quasicrystalline order. Molecular-dynamicscalculations show that the adsorbate layer consists of ordered nano-scale domains with…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
In film growth on quasicrystalline surfaces, the epitaxy-imposed ordering cannot compete with the stable bulk phases of thick films due to absence of translational order in the structure of the substrate. Energetically, this renders the…