Related papers: Magnesium doped helium nanodroplets
We present density functional theory calculations of phosphorus dopants in bulk silicon and of several properties relating to their use as spin qubits for quantum computation. Rather than a mixed pseudopotential or a Heitler-London…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…
The features of delayed desorption from CH4-doped Ar matrices irradiated with an electron beam of subthreshold energy were studied. Radiolysis products were detected by emission spectroscopy. The total desorption yield was monitored by…
We investigate the electronic and magnetic properties of (Ga,Mn)N nanocrystals using the density functional theory. We study both wurtzite and zinc-blende structures doped with one or two substitutional Mn impurities. For a single Mn dopant…
Graphene functionalized with catalytic transition metals offers high-performance gas sensing by coupling graphene's exceptional electronic transport properties with the metal's catalytic activity, yet the atomistic relationships connecting…
The study of the non-linear response of matter to high electric fields has recently encompassed harmonic generation in solids at near-infrared (NIR) driving wavelengths. Interest has been driven by the prospect of ultrafast signal…
Rubidium dimers residing on the surface of He nanodroplets are doubly ionized by an intense fs laser pulse leading to fragmentation into a pair of $\mathrm{Rb^+}$ ions. We show that the kinetic energy of the $\mathrm{Rb^+}$ fragment ions…
We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-functional theory, where the performance of the…
Density functional theory calculations are used to systematically investigate the structural and electronic properties of MX$_2$ transition metal dichalcogenide monolayers with M = Cr, Mo, W and X = S, Se, Te that are doped with single (V,…
The real-time dynamics of photoexcited and photoionized rubidium (Rb) atoms attached to helium (He) nanodroplets is studied by femtosecond pump-probe mass spectrometry. While excited Rb atoms in the perturbed 6p-state (Rb*) desorb off the…
Electric deflection measurements on liquid helium nanodroplets doped with individual polar molecules demonstrate that the cold superfluid matrix enables full orientation of the molecular dipole along the external field. This translates into…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
We study the stability, electrical properties, and magnetic properties of MSi2N4 (M = Cr, Mn, Fe, and Co) monolayers based on the density functional theory.
The hydration of magnesium oxide (MgO) to magnesium hydroxide (Mg(OH)$_2$) is a fundamental solid-surface chemical reaction with significant implications for materials science. Yet its molecular-level mechanism from water adsorption to…
The liquid-solid diffusion couple technique, supported by phenomenological analysis and nano-indentation tests, is proposed on account of the relatively low melting points of Mg to explore the diffusion mobility and creep deformation. The…
We use a combination of ab initio calculations and statistical mechanics to investigate the substitution of Li+ for Mg2+ in magnesium hydride (MgH2) accompanied by the formation of hydrogen vacancies with positive charge (with respect to…
Magnesium atoms fully embedded in helium nanodroplets are exposed to two-color laser pulses, which trigger multiphoton above-threshold ionization (ATI). This allows to exemplarily study the contribution of a dense, neutral and finite medium…
Magnetic dissipative droplets are localized, strongly nonlinear dynamical modes excited in nano-contact spin valves with perpendicular magnetic anisotropy. These modes find potential application in nanoscale structures for magnetic storage…
By using the diffusion Monte Carlo method, we obtained the full phase diagram of $^3$He on top of graphite preplated with a solid layer of $^4$He. All the $^4$He atoms of the substrate were explicitly considered and allowed to move during…
The differences in the behavior of Re (n-type) and Au (p-type) dopant atoms in single-layered MoS2 were investigated by in situ scanning transmission electron microscopy. Re atoms tend to occupy Mo sites, while Au atoms exist as adatoms and…