Related papers: Ground state and excitation dynamics in Ag doped h…
The local order around alkali (Li$^+$ and Na$^+$) and alkaline-eath (Be$^+$, Mg$^+$ and Ca$^+$) ions in $^4$He clusters has been studied using ground-state path integral Monte Carlo calculations. We apply a criterion based on multipole…
We report photoemission experiments revealing the valence electron spectral function of Mn, Fe, Co and Ni atoms on the Ag(100) surface. The series of spectra shows splittings of higher energy features which decrease with the filling of the…
The energies of $^{3}H$, $^{3}He$, and $^{4}He$ ground states, the ${\frac{3}{2}}^{-}$ and ${\frac{1}{2}}^{-}$ scattering states of $^{5}He$, the ground states of $^{6}He$, $^{6}Li$, and $^{6}Be$ and the $3^{+}$ and $0^{+}$ excited states…
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…
The utility of a continuous beam of He droplets for the assembly and surface deposition of Ag clusters, <N(Ag)> ~ 300 - 6 000, is studied with transmission electron microscopy. Images of the clusters on amorphous carbon substrates obtained…
We theoretically investigate the impact of multiple plasmon resonances on the charging of Xe clusters embedded in He nanodroplets under intense pump-probe laser excitation. Our molecular dynamics simulations on Xe309He10000$ and comparison…
An approach based on He scattering is used to develop an atomic-level structural model for an epitaxially grown disordered sub-monolayer of Ag on Pt(111) at 38K. Quantum scattering calculations are used to fit structural models to the…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
Size-selected silver clusters on Ag(111) were fabricated with the tip of a scanning tunneling microscope. Unoccupied electron resonances give rise to image contrast and spectral features which shift toward the Fermi level with increasing…
$^4$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…
Herein, the structure and stability of double icosahedron Ag$_{17}$M$_2$ (M = Ni, Cu, Zn) clusters are investigated using density functional theory (DFT) computations. The results indicate that the clusters favor endohedral configurations…
The diffusion Monte Carlo technique is used to calculate and analyze the excitation spectrum of a single 3He atom bound to a cluster with N 4He atoms, with the aim of establishing the most adequate filling ordering of single-fermion orbits…
Using an ab-initio molecular dynamics scheme (the Fireball scheme), we determined the equilibrium structure of intermediate size Si_nGe_m (n+m=71) nanoclusters with/without hydrogen passivation on the surface. Due to the strong surface…
The structure of Ag-doped GeS3 glasses (0, 15, 20, 25 at.% Ag) was investigated by diffraction techniques and extended x-ray absorption fine structure measurements. Structural models were obtained by fitting the experimental datasets…
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.…
This paper reports the effect of Ag-doping on electrical properties of a-Sb2Se3 in the temperature range 240-340 K and frequency range 5 Hz to 100 kHz. The variation of transport properties with thermal doping has been studied. Ag-doping…
\emph{Ab initio} calculations of the structure and electronic density of states (DOS) of the perfect core-shell $Ag_{27}Cu_{7}$ nanoalloy attest to its $D_{5h}$ symmetry and confirm that it has only 6 non-equivalent (2 $Cu$ and 4 $Ag$)…
Based on density functional theory calculations, we systematically investigate the behaviors of a H atom in Ag-doped ZnO, involving the preference sites, diffusion behaviors, the electronic structures and vibrational properties. We find…
We present the results of self-consistent calculations of the electronic shell and supershell structure for clusters having up to 6000 valence electrons. The ionic background is described in terms of a homogeneous jellium. The calculations…
We present an ab initio study of the HeH$^+$ molecule. Using the quantum chemistry package MOLPRO and a large adapted basis set, we have calculated the adiabatic potential energy curves of the first 20 $^1 \Sigma^+$, 19 $^3\Sigma^+$, 12…