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Highly excited states of rubidium (Rb) atoms attached to helium (He) nanodroplets are studied by two-photon ionization spectroscopy in combination with electron and ion imaging. We find high yields of RbHe and RbHe(2) exciplexes when exciting to the 4D and 6P bands but not at the 6S band, in accord with a direct formation of exciplexes in binding RbHe pair… (More)

- Alexandra Pifrader, Olivier Allard, +4 authors Francesco Ancilotto
- The Journal of chemical physics
- 2010

Alkali-metal atoms captured on the surface of superfluid helium droplets are excited to high energies (≈3 eV) by means of pulsed lasers, and their laser-induced-fluorescence spectra are recorded. We report on the one-photon excitation of the (n+1)p←ns transition of K, Rb, and Cs (n=4, 5, and 6, respectively) and on the two-photon one-color excitation of the… (More)

- Evgeniy Loginov, Carlo Callegari, Francesco Ancilotto, Marcel Drabbels
- The journal of physical chemistry. A
- 2011

One- and two-photon excitation spectra of sodium atoms on the surface of helium droplets are reported. The spectra are recorded by monitoring the photoionization yield of desorbed atoms as function of excitation frequency. The excitation spectra involving states with principal quantum number up to n = 6 can be reproduced by a pseudodiatomic model where the… (More)

- Stefano Paolini, Francesco Ancilotto, Flavio Toigo
- The Journal of chemical physics
- 2007

The local order around alkali (Li(+) and Na(+)) and alkaline-earth (Be(+), Mg(+), and Ca(+)) ions in (4)He clusters has been studied using ground-state path integral Monte Carlo calculations. The authors apply a criterion based on multipole dynamical correlations to discriminate between solidlike and liquidlike behaviors of the (4)He shells coating the… (More)

- F Ancilotto, G L Chiarotti, S Scandolo, E Tosatti
- Science
- 1997

Constant-pressure, first-principles molecular dynamic simulations were used to investigate the behavior of methane at high pressure and temperature. Contrary to the current interpretation of shock-wave experiments, the simulations suggest that, below 100 gigapascals, methane dissociates into a mixture of hydrocarbons, and it separates into hydrogen and… (More)

- Carlo Callegari, Francesco Ancilotto
- The journal of physical chemistry. A
- 2011

A method is proposed for the calculation of potential energy curves and related electronic excitation spectra of dopant atoms captured in/on He nanodroplets and is applied to alkali metal atoms. The method requires knowledge of the droplet density distribution at equilibrium (here calculated within a bosonic-He density functional approach) and of a set of… (More)

- Felipe Valencia, Aldo H Romero, Francesco Ancilotto, Pier Luigi Silvestrelli
- The journal of physical chemistry. B
- 2006

The structural, energetic, and electronic properties of the Li/graphite system are studied through density functional theory (DFT) calculations using both the local spin density approximation (LSDA), and the gradient-corrected Perdew-Burke-Ernzerhof (PBE) approximation to the exchange-correlation energy. The calculations were performed using plane waves… (More)

- Pier Luigi Silvestrelli, Francesco Ancilotto, Flavio Toigo, Carlo Sbraccia, Takashi Ikeda, Mauro Boero
- Chemphyschem : a European journal of chemical…
- 2005

The interaction of water with alkanethiolate chains is studied from first principles. A detailed analysis is performed by optimizing the structure of small water clusters, one-dimensional water chains, and ordered and disordered thin water layers adsorbed on hydroxyl(OH)- and methyl(CH3)-terminated alkanethiol monolayers. The hydrophilic/hydrophobic… (More)

- Francesca Costanzo, Pier Luigi Silvestrelli, Francesco Ancilotto
- The journal of physical chemistry. B
- 2005

The chemisorption of C8H8 bicyclo[2.2.2]-2,5,7-octatriene (barrelene) on the Si(100) surface is studied from first principles calculations. We find that, in the most stable configuration, barrelene is bonded to Si(100) through four Si-C bonds, with the C-C bonds which are orthogonal to the underlying Si dimers. The chemisorption reaction responsible for… (More)

- C. Sbraccia, C. A. Pignedoli, +5 authors Carlo Maria Bertoni
- Computer Physics Communications
- 2005