相关论文: Stability of Oxygenated Groups on Pristine and Def…
We investigate the chemical stability of CO2-dominated atmospheres of desiccated M dwarf terrestrial exoplanets using a 1-dimensional photochemical model. Around Sun-like stars, CO2 photolysis by Far-UV (FUV) radiation is balanced by…
Using CoOx thin films supported on Au(111) single crystal surfaces as model catalysts for the CO oxidation reaction we show that three reaction regimes exist in response to chemical and topographic restructuring of the CoOx catalyst as a…
We report first-principles calculations of the frequency dependent linear and second-order optical properties of the two probable extended-solid phases of CO$_2$--V, i.e. $I\bar42d$ and $P2_12_12_1$. Compared to the parent $Cmca$ phase the…
Cavity-optomechanical systems realized in single-crystal diamond are poised to benefit from its extraordinary material properties, including low mechanical dissipation and a wide optical transparency window. Diamond is also rich in…
While graphene oxide (GO) is representative of a disordered phase of oxocarbons with lackluster electronic properties, the coexistence of ordered, stoichiometric solid-state carbon oxides with graphene brings renewed momentum to the…
The Nitrogen Vacancy color center (NV-) in diamond is of great interest for novel photonic applications. Diamond nano-photonic structures are often implemented using Focused-Ion-Beam (FIB) processing, leaving a damaged surface which has a…
The dynamic covalent properties of graphene oxide (GO) are of fundamental interest to a broad range of scientific areas and technological applications. It remains a challenge to access the feasible dynamic reactions for reversibly…
Near-surface nitrogen-vacancy centres are critical to many diamond-based quantum technologies such as information processors and nanosensors. Surface defects play an important role in the design and performance of these devices. The…
Metal organic framework (MOF) materials in general, and MOF-74 in particular, have promising properties for many technologically important processes. However, their instability under humid conditions severely restricts practical use. We…
Optically active defect centers in diamond are of considerable interest, and ab initio calculations have provided valuable insight into the physics of these systems. Candidate structures for the Xe center in diamond, for which little…
Isolated hydrogen, deuterium, and muonium in diamond have 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 100 to…
The spin-density functional theory (DFT) and DFT+$U$ with Hubbard $U$ term accounting for on-site Coulomb interactions were applied to investigate structure, stability, and electronic properties of different terminations of the…
The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential, with the aim of investigating the conditions under which a…
Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…
Mechanically induced degradation of diamond, as occurs during polishing, is studied using total--energy pseudopotential calculations. The strong asymmetry in the rate of polishing between different directions on the diamond (110) surface is…
In situ plasma etching is a common method to prepare diamond substrates for epitaxial overgrowth to effectuate higher quality. However, there is no practical, direct, qualitative method established so far to assess the performance of the…
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the…
As a first step towards understanding the morphology of PdO crystals we performed a systematic full-potential density-functional theory study of all possible 1 x 1 terminations of the low-index surfaces of tetragonal PdO. Applying the…
Color centers in diamond have emerged as leading solid-state artificial atoms for a range of quantum technologies, from quantum sensing to quantum networks. Concerted research activities are now underway to identify new color centers that…
We have developed an effective model to investigate the energetic stability of hydrogenated group-IV nanostructures, followed by validations from first-principles calculations. It is found that the Hamiltonian of X$_{m}$H$_{n}$ (X=C, Si, Ge…