Related papers: Magnesium doped helium nanodroplets
Recently, it was shown how the primary steps of solvation of a single Na$^+$ ion, instantly created at the surface of a nanometer-sized droplet of liquid helium, can be followed at the atomic level [Albrectsen et al. Nature $\textbf{623}$,…
Motivated by recent experiments, we study normal-phase rotating He-3 droplets within Density Functional Theory in a semi-classical approach. The sequence of rotating droplet shapes as a function of angular momentum are found to agree with…
We investigate the dynamics of deposition of small Na clusters on MgO(001) surface. A hierarchical modeling is used combining Quantum Mechanical with Molecular Mechanical (QM/MM) description. Full time-dependent density-functional theory is…
Using {\it ab initio} total energy density-functional theory calculations, we investigate the electronic, structural and magnetic properties of Manganese doped Germanium nanowires. The nanowires have been constructed along the [110]…
Using a fast and accurate neural network potential we are able to systematically explore the energy landscape of large unit cells of bulk magnesium oxide with the minima hopping method. The potential is trained with a focus on the…
In this paper, we studied the structural and electronic properties of MoSe$_2$ monolayer in its pure and doped forms, using the density functional theory (DFT), and the calculations were performed using Quantum Espresso (QE) software…
The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin density approximation…
The composition and site occupancy of Mg within ordered {\delta} precipitates in a model Al Mg Li alloy have been characterized by atom probe microscopy and first-principles simulations. The concentration in the precipitates is found to be…
By means of the exact Path Integral Monte Carlo method we have performed a detailed microscopic study of $^4$He nanodroplets doped with an argon ion, Ar$^+$, at $T=0.5$ K. We have computed density profiles, energies, dissociation energies…
The structure of small mixed helium clusters doped with one calcium atom has been determined within the diffusion Monte Carlo framework. The results show that the calcium atom sits at the $^4$He-$^3$He interface. This is in agreement with…
Much of our knowledge about dynamics and functionality of molecular systems has been achieved with femtosecond time-resolved spectroscopy. Despite extensive technical developments over the past decades, some classes of systems have eluded…
A novel density functional, which accounts correctly for the equation of state, the static response function and the phonon-roton dispersion in bulk liquid helium, is used to predict static and dynamic properties of helium droplets. The…
Doped transition-metal dichalcogenides monolayers exhibit exciting magnetic properties for the benefit of two-dimensional spintronic devices. Using density functional theory (DFT) incorporating Hubbard-type of correction (DFT$+U$) to…
A theoretical exploration and an analytical model for the electro-magneto-hydrodynamics (EMHD) of leaky dielectric liquid droplets, suspended in an immiscible confined fluid domain has been presented. The analytical solution for the system,…
We report here an experimental and theoretical study on the magnetoresistance properties of heavily phosphorous doped germanium on the metallic side of the metal-nonmetal transition. An anomalous regime, formed by negative values of the…
Nano-clustering occurs in the monophasic "pre-Ouzo" region of ternary liquid mixtures without the use of surfactants. This study is proposed to elucidate the nucleation and stability of multiscale nanodomains in a surfactant-free…
Within Density Functional Theory, we have studied the interplay between vortex arrays and capillary waves in spinning prolate He-4 droplets made of several thousands of helium atoms. Surface capillary waves are ubiquitous in prolate…
At low densities, electrons confined to two dimensions in a delta-doped heterostructure can arrange themselves into self-consistent droplets due to disorder and screening effects. We use this observation to show that at low temperatures,…
Opposing the theory that Helium (He) cannot be inserted into AB-type ionic compounds due to the Madelung energy increase, our crystal structure search and first-principles calculations found that He can form stable compounds with sodium…
The issue of the buckling mechanism in droplets stabilized by solid particles (armored droplets) is tackled at a mesoscopic level using dissipative particle dynamics simulations. We consider spherical water droplet in a decane solvent…