相关论文: Solvation of Mg in Helium-4: Are there Meta-stable…
We have studied the structure of $^4$He droplets doped with magnesium atoms using density functional theory. We have found that the solvation properties of this system strongly depend on the size of the $^4$He droplet. For small drops, Mg…
Within the diffusion Monte Carlo approach, we have determined the structure of isotopically pure and mixed helium droplets doped with one magnesium atom. For pure 4He clusters, our results confirm those of M. Mella et al. [J. Chem. Phys.…
We present a quantum Monte Carlo study of the solvation and spectroscopic properties of the Mg doped helium clusters MgHe$_n$ with $n=2-50$. Three high level (MP4, CCSD(T) and CCSDT) MgHe interaction potentials have been used to study the…
Magnesium atoms embedded in superfluid helium nanodroplets have been identified to arrange themselves in a metastable network, refered to as foam. In order to investigate the ionization dynamics of this unique structure with respect to a…
We have studied the solubility of molecular hydrogen in bulk liquid $^4$He at zero temperature using the diffusion Monte Carlo method and realistic interatomic potentials between the different species of the mixture. Around the $^4$He…
We report on the magnetic properties of HoCo dimers as a model system for the smallest intermetallic transition metal-lanthanide compound. The dimers are adsorbed on ultrathin MgO(100) films grown on Ag(100). New for $4f$ elements, we…
While photodissociation of molecular systems has been extensively studied, the photoinduced formation of chemical bonds remains largely unexplored. Especially for larger aggregates, the electronic and nuclear dynamics involved in the…
There has been notable uncertainty regarding the degree of solvation of alkaline-earth atoms, especially Mg, in free He-4 nanodroplets. We have measured the electron energy dependence of the ionization yield of picked-up atoms. There is a…
Quantum Monte Carlo simulations at zero temperature of an ensemble of He-3 atoms adsorbed on Mg and Alkali substrates yield strong evidence of a thermodynamically stable liquid He-3 monolayer on all Alkali substrates, with the possible…
We study the effect of Zn alloying on the hydrogen desorption properties of Mg(BH$_4$)$_2$ using $\it{ab\ initio}$ simulations. In particular, we investigate formation/reaction enthalpies/entropies for a number of compounds and reactions at…
Doping of III-nitride based compound semiconductor nanowires is still a challenging issue to have a control over the dopant distribution in precise locations of the nanowire optoelectronic devices. Knowledge of the dopant incorporation and…
Ion-molecule reactions between clusters of H$_2$/D$_2$ and O$_2$ in liquid helium nanodroplets were initiated by electron-induced ionization (at 70 eV). Reaction products were detected by mass spectrometry and can be explained by a primary…
Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…
Magnesium (Mg) isotopic ratios offer valuable insights into stellar nucleosynthesis and Galactic chemical evolution, particularly in distinguishing contributions from supernovae and asymptotic giant branch (AGB) stars. These isotopes are…
Dimers of tetracene molecules are formed inside helium nanodroplets and identified through covariance analysis of the emission directions of kinetic tetracene cations stemming from femtosecond laser-induced Coulomb explosion. Next, the…
Multi-valent (MV) battery architectures based on pairing a Mg metal anode with a high-voltage ($\sim$ 3 V) intercalation cathode offer a realistic design pathway toward significantly surpassing the energy storage performance of traditional…
In this study, we investigate the effect of Mg incorporation on the relative phase stability of the four primary Ga$_2$O$_3$ polymorphs using density functional theory (DFT) calculations, with the goal of rationalizing experimental…
We demonstrate the use of hydrogen induced changes in the emission of isoelectric Eu ions, in Mg-doped p-type GaN, as a powerful probe to study the dynamics of hydrogen movement under electron beam irradiation. We identify, experimentally,…
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…
Recent advancements in radio-frequency resonator designs have led to the implementation of nuclear magnetic resonance in diamond anvil cells (DACs) at pressures well above 100 GPa. However, a relatively low resolution and the absence of…