相关论文: Formation and dissociation reactions of complexes …
The efficiency of silicon solar cells gradually decreases in various environments, with humidity being a key factor contributing to this decline through moisture-induced degradation (MID) involving multiple mechanisms including encapsulant…
The adsorption properties of isolated H$_{2}$O molecule on stoichiometric and reduced (with on-surface oxygen vacancy) ceria(1111) surfaces at low coverage are theoretically investigated by using density-functional-theory+\emph{U}…
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…
Oxidation of SiC produces SiO2 while CO is released. A `reoxidation' step at lower temperatures is, however, necessary to produce high-quality SiO2. This step is believed to cleanse the oxide of residual C without further oxidation of the…
The chemical inventory of protoplanetary midplanes is the basis for forming planetesimals. Among them, solid-state reactions based on CO/CO$_2$ toward molecular complexity on interstellar dust grains have been studied in theoretical and…
Dissociation of gas hydrates below 240 K leads to the formation of a metastable form of water ice, so called cubic ice (Ic). Through its defective nature and small particle size the surface film composed of such material is incapable of…
Based on the occurrence rates implied by the discoveries of 1I/`Oumuamua and 2I/Borisov, the forthcoming Rubin Observatory Legacy Survey of Space and Time (LSST) should detect $\ge1$ interstellar objects every year (Hoover et al. 2021). We…
The formation of CO2 in quiescent regions of molecular clouds is not yet fully understood, despite CO2 having an abundance of around 10-34 % H2O. We present a study of the formation of CO2 via the non-energetic route CO + OH on non-porous…
The influence of oxygen and carbon impurities on the concentrations of defects in silicon for detector uses, in complex fields of radiation, characteristic to high energy physics experiments, is investigated in the frame of the quantitative…
The process of environmental oxidation is pivotal in determining the physical and chemical properties of two-dimensional (2D) materials. Its impact holds great significance for the practical application of these materials in nanoscale…
Context. The chemistry of the diffuse interstellar medium rests upon three pillars: exothermic ion-neutral reactions (" cold chemistry "), endothermic neutral-neutral reactions with significant activation barriers (" warm chemistry "), and…
We report a combined experimental and theoretical study on the formation of O2+ by electronimpact double ionization and fragmentation of carbon dioxide (CO2) molecule. Through fragment ions and electron coincidence momentum imaging, we…
This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon or oxygen with carbon, which are major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work…
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…
In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…
$Aims$: We revisit with new augmented accuracy the theoretical dynamics of basic isotope exchange reactions involved in the $^{12}$C/$^{13}$C, $^{16}$O/$^{18}$O, and $^{14}$N/$^{15}$N balance because these reactions have already been…
Astronomical observations have shown that small carbonaceous molecules can persist in interstellar clouds exposed to intense ultraviolet radiation. Current astrochemical models lack quantitative information on photodissociation rates in…
In this work, we present an off-lattice Monte Carlo model of accretion and migration of hydrogen atoms on a rough surface of carbon dust grain. The migration of physisorbed atoms by means of thermal diffusion and quantum tunnelling through…
The diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon…
The electronic, structural and vibrational properties of small carbon interstitial and antisite clusters are investigated by ab initio methods in 3C and 4H-SiC. The defects possess sizable dissociation energies and may be formed via…