Related papers: Atomic-Scale Dynamics of the Formation and Dissolu…
Reactions of SiO molecules have been postulated to initiate efficient formation of silicate dust particles in outflows around dying (AGB) stars. Both OH radicals and H$_2$O molecules can be present in these environments and their reactions…
We have performed electronic state calculations to clarify the initial stage of the oxidation of the Si- and C-faces in 4H-SiC based on the density-functional theory. We investigate how each Si and C atomic site is oxidized on C- and…
Silicon together with its native oxide SiO$_2$ was recognized as an outstanding material system for the semiconductor industry in the 1950s. In state-of-the-art device technology, SiO$_2$ is widely used as an insulator in combination with…
We found that carbon-associated byproducts formed at the dry-oxidized SiO2/SiC(0001) interface could be decomposed and be taken out to the SiO2 side by high-purity Ar annealing. We evaluated the concentration of the ejected carbon atoms in…
We report first-principles calculations that reveal the atomic forms, stability, and energy levels of carbon-related defects in SiC (0001)/SiO$_{\rm 2}$ systems. We clarify the stable position (SiC side, SiO$_{\rm 2}$ side, or just at the…
During aqueous corrosion, atoms in the solid react chemically with oxygen, leading either to the formation of an oxide film or to the dissolution of the host material. Commonly, the first step in corrosion involves an oxygen atom from the…
The oxidation of CO on single Pd atoms anchored to MgO(100) surface oxygen vacancies is studied with temperature-programmed-reaction mass-spectrometry and infrared spectroscopy. In one-heating-cycle experiments CO$_2$, formed from O$_2$ and…
Metal-support interactions are frequently invoked to explain the enhanced catalytic activity of metal nanoparticles dispersed over reducible metal-oxide supports, yet the atomic scale mechanisms are rarely known. Here, we use scanning…
Zn nanoclusters (NCs) are deposited by Low-energy cluster beam deposition technique. The mechanism of oxidation is studied by analysing their compositional and morphological evolution over a long span of time (three years) due to exposure…
Clustering of the abundant SiO molecules has been discussed as a possible mechanism of seed particle formation for silicate dust in stellar outflows with an oxygen rich element mixture. Previous results indicated that condensation…
We present experimental results and theoretical simulations of the adsorption behavior of the metal-organic precursor Co2(CO)8 on SiO2 surfaces after application of two different pre-treatment steps, namely by air plasma cleaning or a…
The presence of SiS in space seems to be restricted to a few selected types of astronomical environments. It is long known to be present in circumstellar envelopes around evolved stars and it has also been detected in a handful of…
Formation of the regenerative soot is the process of recycling and introduction of the cathode deposited carbon clusters into the discharge. The agglomerates of carbon clusters on the cathode release their constituents into the plasma that…
Silicon carbide (SiC) is an attractive semiconductor material for applications in power electronic devices. However, fabrication of a high-quality SiC/SiO${}_2$ interface has been a challenge. It is well-known that there is a great…
Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…
The thermal growth of silicon oxide films on Si in dry O2 is modelled as a dynamical system, assuming that it is basically a diffusion-reaction phenomenon. Relevant findings of the last decade are incorporated, as structure and composition…
We present a detailed first-principles study which explores the configurational space along the relevant reactions and migration paths involving the formation and dissociation of interstitial carbon-oxygen complexes, $\mathrm{C_{i}O_{i}}$…
Oxidization of a dilute Si(Ge) alloy is modeled using an original protocol based on molecular dynamics simulation and rules for the oxygen insertions. These rules, deduced from ab-initio calculations, favor the formation of SiO_2 against…
The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050-1100oC in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6x2) obtained through a combination of results…
Heterogeneous catalysts based on sub-nanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the difference. Identifying the most active species and deciphering…