Related papers: Magnesium doped helium nanodroplets
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…
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 systematic results, based on density functional calculations, for the structure and energetics of $^3$He and $^4$He nanodroplets doped with alkaline earth atoms. We predict that alkaline earth atoms from Mg to Ba go to the center…
Experiments on the formation of magnesium complexes in $^4$He nanodroplets were interpreted as the observation of the formation of weakly bound magnesium complexes. We present results for single Mg and Mg dimer solvation using the…
We have investigated how helium atoms are distributed within a mixed $^3$He$_{N_3}$-$^4$He$_{N_4}$ large drop with $N_3 \gg N_4$. For drops doped with a SF$_6$ molecule or a Xe atom, we have found that the number of $^3$He atoms within the…
$^4$He nanodroplets doped with an alkali ion feature a snowball of crystallized layers surrounded by superfluid helium. For large droplets, we predict that a transitional supersolid layer can form, bridging between the solid core and 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…
Mixed $^3$He-$^4$He droplets created by hydrodynamic instability of a cryogenic fluid-jet may acquire angular momentum during their passage through the nozzle of the experimental apparatus. These free-standing droplets cool down to very low…
Within density functional theory, we have obtained the structure of $^4$He droplets doped with neutral calcium atoms. These results have been used, in conjunction with newly determined {\it ab-initio} $^1\Sigma$ and $^1\Pi$ Ca-He pair…
Using a density functional method, we investigate the properties of liquid 4He droplets doped with atoms (Ne and Xe) and molecules (SF_6 and HCN). We consider the case of droplets having a quantized vortex pinned to the dopant. A liquid…
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…
Using density functional theory, we investigate the structure of mixed $^3$He$_{N_3}$-$^4$He$_{N_4}$ droplets with an embedded impurity (Xe atom or HCN molecule) which pins a quantized vortex line. We find that the…
First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom…
Ab initio computed interaction forces are employed in order to describe the microsolvation of the A$_2^+(^2\Sigma)$ (A=Li,Na,K) molecular ion in $^4$He clusters of small variable size. The minimum energy structures are obtained by…
We investigate the behavior of mixed 3He-4He droplets on alkali surfaces at zero temperature, within the frame of Finite Range Density Functional theory. The properties of one single 3He atom on 4He_N4 droplets on different alkali surfaces…
It is well known, both theoretically and experimentally, that alloying MgH$_2$ with transition elements can significantly improve the thermodynamic and kinetic properties for H$_2$ desorption, as well as the H$_2$ intake by Mg bulk. Here we…
We have studied complexes of gold atoms and imidazole (C$_3$N$_2$H$_4$, abbreviated Im) produced in helium nanodroplets. Following the ionization of the doped droplets we detect a broad range of different Au$_m$Im$_n^+$ complexes, however…
The multipole response of $^3$He$_N$ drops doped with very attractive impurities, such as a Xe atom or an SF$_6$ molecule, has been investigated in the framework of the Finite Range Density Functional Theory and the Random Phase…
Hydroxyapatite (HA) on a magnesium (Mg) surface is studied using density functional theory, to help understand the effect of HA coating and alloying in the surfaces of Mg-based biodegradable implants. We determine the adsorption energies…
The effect of Mg codoping and its deposition mode on the Fe distribution in (Ga,Fe)N layers grown by metalorganic vapor phase epitaxy is investigated. Both homogeneously- and digitally-Mg codoped samples are considered and contrasted to the…