Related papers: Pb chains on reconstructed Si(335) surface
By performing density functional theory-based calculations, we investigate how hydrogen atom interacts with the surfaces of monolayer PbI2 and how one and two side hydrogenation modify its structural, electronic, and magnetic properties.…
We thoroughly examine the ground state of the triangular lattice of Pb on Si(111) using scanning tunneling microscopy. We detect charge-order, accompanied by a subtle structural reconstruction. Applying the extended variational cluster…
We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our…
The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave…
The one-dimensional reconstruction of Au/Ge(001) was investigated by means of autocorrelation functions from surface x-ray diffraction (SXRD) and scanning tunneling microscopy (STM). Interatomic distances found in the SXRD-Patterson map are…
Renewed focus on the P-Si system due to its potential application in quantum computing and self-directed growth of molecular wires, has led us to study structural changes induced by P upon placement on Si(001)-$p(2\times 1)$. Using…
Using scanning tunneling microscopy, we show that Si deposition on Pt(111) at 300K leads to a network of one-dimensional Si chains. On the bare Pt(111) surface, the chains, embedded into the Pt surface, are orientated along the…
The microscopic structure of the high-index Si$(331)-(12\times1)$ surface is investigated combining scanning tunneling microscopy with ab initio calculations. We present a structural model of the Si(331) surface, employing a reconstruction…
We investigate the atomic and electronic structure of a single layer of pentacene on the Au(111) surface using density functional theory. To find the candidate structures we strain match the pentacene crystal geometry with the Au(111)…
We have carried out an ab-initio study of $\alpha$-Sn (111), with the aim of predicting and understanding its structure, reconstructions, and electronic states. We consider a variety of structural possibilities, and optimize them by moving…
Abnormally large stability of Pb nanostructures grown on metallic or semiconductor substrates has been observed even for heights of about 30 monolayers. Using both density-functional theory calculations and analytical models, we demonstrate…
We analyze both the stationary and time-dependent properties of molecular states in atomic chains on a surface, some of which are composed of atomic states decoupled from the substrate - a phenomenon analogous to dark states in quantum dot…
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…
First-principles electronic-structure methods are used to study a structural model for Ag/Si(111)3x1 recently proposed on the basis of transmission electron diffraction data. The fully relaxed geometry for this model is far more…
Surface alloying can alter surface electronic and magnetic properties, which are key parameters when developing new materials tailored for specific applications. A magnetic surface alloy was formed by depositing Sb on Ni(111) at elevated…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…
A quasiperiodic Pb monolayer has been formed on the five-fold surface of the Al-Pd-Mn quasicrystal. Growth of the monolayer proceeds via self-assembly of an interconnected network of pentagonal Pb stars, which are shown to be tau-inflated…
Using density functional theory, we investigate the electronic structure of the alpha phase of an antimony monolayer in its isolated form and in contact to the (111) surface of gold. We demonstrate that the isolated single-layer actually…
The collective electronic excitations of arrays of Au chains on regularly stepped Si(553) and Si(775) surfaces were studied using electron loss spectroscopy with simultaneous high energy and momentum resolution (ELS-LEED) in combination…
By means of ab initio molecular dynamics and band structure calculations, as well as using calculated STM images, we have singled out one structural model for the (3x2) reconstruction of the Si-terminated (001) surface of cubic SiC, amongst…