Atomic and Molecular Clusters
Anion-radical form of the oxygen centers O(-) is predicted at the DFT level for small silver oxide particles having the AgO stoichiometry. Model clusters (AgO)n appear to be ferromagnetic with appreciable spin density at the oxygen centers.…
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 study small clusters of bosons, $A=2,3,4,5,6$, characterized by a resonant interaction. Firstly, we use a soft-gaussian interaction that reproduces the values of the dimer binding energy and the atom-atom scattering length obtained with…
Small lanthanide clusters have interesting magnetic properties, but their structures are unknown. We have identified the structures of small terbium cluster cations Tb (n = 5-9) in the gas phase, by analysis of their vibrational spectra.…
We have theoretically studied the effect of nuclear mass on electron localization in dissociating H_2^+ and its isotopes subjected to a few-cycle 3-{\mu}m laser pulse. Compared to the isotopic trend in the near-infrared regime, our results…
The carbon rich phase diagrams of nickel-carbon nanoparticles, relevant to catalysis and catalytic chemical vapor deposition synthesis of carbon nanotubes, are calculated for system sizes up to about 3 nanometers (807 Ni atoms). A tight…
Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the…
Vibrationally resolved photoionization spectra of RbHe exciplexes forming on He nanodroplets are recorded using femtosecond pump-probe spectroscopy with amplitude-shaped probe pulses. The time-evolution of the spectra reveals an exciplex…
The absolute differential oscillator strengths (DOS's) for the photoabsorption of the Ne, Ar, and Xe atoms encapsulated in the C$_{60}$ have been evaluated using the time-dependent-density-functional-theory, which solves the quantum…
We report calculations of energy levels, radiative rates, and electron impact excitation rates for transitions in Li-like ions with 12 <= Z <= 20. The GRASP (general-purpose relativistic atomic structure package) is adopted for calculating…
The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO2 were calculated by the screened exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The O…
In this work we show results for light nuclear systems and small clusters of helium atoms using the hyperspherical harmonics basis. We use the basis without previous symmetrization or antisymmetrization of the state. After the…
Using Li clusters, a prototype of simple metals, as a test case, we theoretically find that metal clusters can mimic the behavior of simple molecules in electronic shells. It is found that Li14, Li10, and Li8 clusters are exact analogues of…
The inelastic scanning tunneling microscopy (STM) has been shown recently (Loth et al. Science 329, 1628 (2010)) to be extendable as to access the nanosecond, spin-resolved dynamics of magnetic adatoms and molecules. Here we analyze…
We have explored the spatial distribution of an ion cloud trapped in a linear octopole radio-frequency (rf) ion trap. The two-dimensional distribution of the column density of stored silver dimer cations was measured via photofragment-ion…
Two-component nanoplasmas generated by strong-field ionization of doped helium nanodroplets are studied in a pump-probe experiment using few-cycle laser pulses in combination with molecular dynamics simulations. High yields of helium ions…
In experiments where ultraviolet light produces aerosols from trace amounts of ozone, sulphur dioxide, and water vapour, the number of additional small particles produced by ionization by gamma sources all grow up to diameters larger than…
Geometry, electronic structure, and magnetic properties of methylthiolate-stabilized Au$_{25}$L$_{18}$ and MnAu$_{24}$L$_{18}$ (L = SCH$_3$) clusters adsorbed on noble-metal (111) surfaces have been investigated by using spin-polarized…
Photoabsorption spectrum of the Xe@C$_{60}$ endohedral fullerene has been studied using the time-dependent-density-functional-theory (TDDFT), which represents the dynamical polarizability of an interacting electron system by an off-diagonal…
Efficient implementations of electronic structure methods are essential for first-principles modeling of molecules and solids. We here present a particularly efficient common framework for methods beyond semilocal density-functional theory,…