Related papers: Hydrogen inserted into the Si(100)-2x1-H surface: …

Using combined low temperature scanning tunneling microscopy (STM) and atomic force microscopy (AFM), we demonstrate hydrogen passivation of individual, selected dangling bonds (DBs) on a hydrogen-passivated Si(100)-2$\times$1 surface…

The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly…

It has been shown that the first C layer on the SiC(0001)(2{\times}2)C surface already exhibits graphene-like electronic structure, with linear pi bands near the Dirac point. Indeed, the (2{\times}2)C reconstruction, with a Si adatom and C…

Thermal stability of hydrogenated amorphous Si/Ge multilayers has been investigated by Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM) and Small-Angle X-Ray Diffraction (SAXRD) techniques. Amorphous H-Si/Ge…

Here we report the direct observation of single electron charging of a single atomic Dangling Bond (DB) on the H-Si(100) 2x1 surface. The tip of a scanning tunneling microscope is placed adjacent to the DB to serve as a single electron…

First-principle modeling of dense hydrogen is crucial in materials and planetary sciences. Despite its apparent simplicity, predicting the ionic and electronic structure of hydrogen is a formidable challenge, and it is connected with the…

The microscopic mechanism of the hydrogen-induced metal-insulator transition in SmNiO$_3$ is clarified by means of density-functional theory with the Hubbard U correction. While 100% of hydrogen doping per Ni atom has been supposed to be…

Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…

The origin of the apparent negative charge at hydrophobic-water interfaces has fueled one of the biggest debates in physical chemistry for several decades. The most common interpretation given to explain this observation is that negatively…

Using density-functional theory (DFT) we investigate the incorporation of oxygen directly below the Rh(111) surface. We show that oxygen incorporation will only commence after nearly completion of a dense O adlayer (\theta_tot = 1.0…

We study the charge transfer between a quasi-free-standing monolayer graphene, produced by hydrogen intercalation, and surface acceptor states. We consider two models of acceptor density of states to explain the high hole densities observed…

The hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static structure factors (SSFs) of water at three densities, i.e.,…

It is observed that interstitial hydrogen nucleii on a metallic lattice are strongly coupled to their near neighbours by the unscreened electromagnetic field mediating transitions between low-lying states. It is shown that the dominant…

The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H2 on the H-terminated chain, we show that two Li…

We have used scanning tunneling microscopy to identify individual phosphorus dopant atoms near the clean silicon (100)-(2x1) reconstructed surface. The charge-induced band bending signature associated with the dopants shows up as an…

We present an ab initio investigation of the interaction between methane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface and the one with oxygen vacancies are considered. We study…

Ionic behaviors, including ion distributions and hydration characteristics at solid-liquid interfaces, are important research interests in many important applications, such as electric double-layer capacitors and water lubrication. Here, we…

Helium nanodroplets are doped with cesium and molecular hydrogen and subsequently ionized by electrons. Mass spectra reveal H$_x$Cs$^{+}$ ions that contain as many as 130 hydrogen atoms. Two features in the spectra are striking: First, the…

We obtained a high-resolution VLT-UVES spectrum of the quasar Q2348-011 over a wavelength range that covers most of the prominent metal and molecular absorption lines from the log N(HI)=20.50+-0.10 damped Lyman-alpha system at zabs=2.43.…

We consider how the infrared intensity of an O-H stretch in a hydrogen bonded complex varies as the strength of the H-bond varies from weak to strong. We obtain trends for the fundamental and overtone transitions as a function of…