Related papers: Magnesium doped helium nanodroplets
We develop a model for the thermodynamics and evaporation dynamics of aerosol droplets of a liquid such as water, surrounded by the gas. When the temperature and the chemical potential (or equivalently the humidity) are such that the vapour…
Here, we report the observation of electron transfer mediated decay (ETMD) involving Mg clusters embedded in helium nanodroplets which is initiated by the ionization of helium followed by removal of two electrons from the Mg clusters of…
Iodine (I$_2$) molecules embedded in He nanodroplets are aligned by a 160 ps long laser pulse. The highest degree of alignment, occurring at the peak of the pulse and quantified by $\langle \cos^2 \theta_{2D} \rangle$, is measured as a…
We have derived the adsorption potential of $^4$He atoms on fluorographene (GF), on graphane and on hexagonal boron nitride (hBN) by a recently developed ab initio method that incorporates the van der Waals interaction. The $^4$He monolayer…
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extracted from a PBE simulation of liquid water and examined with…
Fe$_{3}$Ga$_{4}$ displays a complex magnetic phase diagram that is sensitive and tunable with both electronic and crystallographic structure changes. In order to explore this tunability, vanadium-doped (Fe$_{1-x}$V$_{x}$)$_{3}$Ga$_{4}$ has…
We calculate microscopically the properties of the dilute He-3 component in a He-3/--He-4 mixture. These depend on both, the dominant interaction between the impurity atom and the background, and the Fermi liquid contribution due to the…
Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer $\delta$-doping of {\em interstitial} Mn (Mn$_{\mathrm int}$) are half-metallic. For Mn$_{\mathrm int}$…
The problem of deep laser cooling of $^{24}$Mg atoms is theoretically studied. We propose two-stage sub-Doppler cooling strategy using electro-dipole transition $3^3P_2$$\to$$3^3D_3$ ($\lambda$=383.9 nm). The first stage implies exploiting…
Density-functional theory based global geometry optimization is used to scrutinize the possibility of endohedral doping of hydrogenated Si fullerenes as a route to Si nanostructures with high magnetic moments. In contrast to previous…
Magnetic droplets obtained by induced phase separation in a magnetic colloid show a large variety of shapes when exposed to an external field. However, the description of shapes is often limited. Here we formulate an algorithm based on…
In this study, we employ a multi-scale computational modeling approach, combining density functional theory (DFT) and self-consistent charge density functional tight binding (SCC-DFTB), to investigate hydrogen (H2) production and…
Magnesium dihydride ($\mgh$) stores 7.7 weight % hydrogen, but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight transition metals (TM = Sc, Ti, V, Cr) aims at improving the…
Previous single-pulse extreme ultraviolet and X-ray coherent diffraction studies revealed that superfluid 4He droplets obtained in free jet expansion acquire sizable angular momentum, resulting in significant centrifugal distortion. Similar…
Metal atoms adsorbed on few layer graphenes condense to form nanometer-size droplets whose growth is size limited by a competition between the surface tension and repulsive electrostatic interactions from charge transfer between the metal…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. We find that in the absence of passivation on the nanowire…
We investigate the 3D structure and drying dynamics of complex mixtures of emulsion droplets and colloidal particles, using confocal microscopy. Air invades and rapidly collapses large emulsion droplets, forcing their contents into the…
Fusion energy stands out as a promising alternative for a future decarbonised energy system. To be sustainable, future fusion nuclear reactors will have to produce their own tritium. In the so-called breeding blanket of a reactor, the…
We report a first principles systematic study of atomic, electronic, and magnetic properties of hydrogen saturated silicon nanowires (H-SiNW) which are doped by transition metal (TM) atoms placed at various interstitial sites. Our results…
Theoretical work has suggested that monolayer MoS2 doped with Mn should behave as a two-dimensional dilute magnetic semiconductor, which would open up possibilities for spintronic applications, device physics, and novel ground states. The…