Related papers: Hydrogen inserted into the Si(100)-2x1-H surface: …
The large interest in the properties of transition metal surfaces has been recently fostered by inelastic helium atom scattering experiments carried out by Hulpke and Luedecke. Sharp and giant anomalies in the surface phonon dispersion…
Using a diffusion Monte Carlo (DMC) technique, we calculated the phase diagram of 3He adsorbed on a first solid layer of a molecular hydrogen isotope (H2,HD and D2) on top of graphite. The results are qualitatively similar in all cases: a…
Hydrogen is a crucial source of green energy and has been extensively studied for its potential usage in fuel cells. The advent of two-dimensional crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through…
Based on electronic structure calculations, the structure of intrinsic positive charge solvated in superfluid helium is identified as triatomic He3^+ ion, which is bound to the surrounding ground state helium atoms through the charge -…
We report STM-induced desorption of H from Si(100)-H(2$\times1$) at negative sample bias. The desorption rate exhibits a power-law dependence on current and a maximum desorption rate at -7 V. The desorption is explained by vibrational…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
Adsorption of acetylene on Si(100) is studied from first principles. We find that, among a number of possible adsorption configurations, the lowest-energy structure is a ``bridge'' configuration, where the C$_2$H$_2$ molecule is bonded to…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe. Internal strains/stresses upon hydrogen…
Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations. Special emphasis is placed on the…
Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
We report the first observation of substitutional silicon atoms in single-layer hexagonal boron nitride (h-BN) using aberration corrected scanning transmission electron microscopy (STEM). The medium angle annular dark field (MAADF) images…
The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide-Semiconductor Field Effect Transistors. The AHR has been…
We measure the adsorption height of hydrogen-intercalated quasi-free-standing monolayer graphene on the (0001) face of 6H silicon carbide by the normal incidence x-ray standing wave technique. A density functional calculation for the full…
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Mg adsorption on the Si(001) surface for 1/4, 1/2 and 1 monolayer coverages. For both 1/4 and 1/2…
Hydrogen exhibits qualitatively different charge states depending on the host material, as nicely explained by the state-of-the-art impurity-state calculation. Motivated by a recent experiment [Nature 546, 124 (2017)], we show that the…
Hydrogenated amorphous silicon (a-Si:H) has had a long standing role as a passivating dielectric for c-Si, often utilized in the early development of ICs and more recently for Si solar cells. Although it has been studied for more than 60…
We present an ab initio study of the structural and electronic properties of styrene molecules adsorbed on the dimerized Si(100) surface at different coverages, ranging from the single-molecule to the full monolayer. The adsorption…