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Title: Bosonic helium droplets with cationic impurities: Onset of electrostriction and snowball effects from quantum calculations

Abstract

Variational Monte Carlo and diffusion Monte Carlo calculations have been carried out for cations such as Li{sup +}, Na{sup +}, and K{sup +} as dopants of small helium clusters over a range of cluster sizes up to about 12 solvent atoms. The interaction has been modeled through a sum-of-potential picture that disregards higher order effects beyond atom-atom and atom-ion contributions. The latter were obtained from highly correlated ab initio calculations over a broad range of interatomic distances. This study focuses on two of the most striking features of the microsolvation in a quantum solvent of a cationic dopant: electrostriction and snowball effects. They are discussed here in detail and in relation with the nanoscopic properties of the interaction forces at play within a fully quantum picture of the cluster features.

Authors:
; ; ; ; ; ;  [1];  [2];  [2]
  1. Department of Chemistry, University of Rome 'La Sapienza' and CNISM, Piazzale A. Moro 5, 00185 Rome (Italy)
  2. (Turkey)
Publication Date:
OSTI Identifier:
20991234
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 126; Journal Issue: 12; Other Information: DOI: 10.1063/1.2712437; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CATIONS; DOPED MATERIALS; DROPLETS; HELIUM; HELIUM 4; INTERATOMIC DISTANCES; LITHIUM IONS; MONTE CARLO METHOD; POTASSIUM IONS; SODIUM IONS; VARIATIONAL METHODS

Citation Formats

Coccia, E., Bodo, E., Marinetti, F., Gianturco, F. A., Yildrim, E., Yurtsever, M., Yurtsever, E., Chemistry Department, Istanbul Technical University, 80626 Maslak, Istanbul, and Chemistry Department, Koc University, Istanbul 34450. Bosonic helium droplets with cationic impurities: Onset of electrostriction and snowball effects from quantum calculations. United States: N. p., 2007. Web. doi:10.1063/1.2712437.
Coccia, E., Bodo, E., Marinetti, F., Gianturco, F. A., Yildrim, E., Yurtsever, M., Yurtsever, E., Chemistry Department, Istanbul Technical University, 80626 Maslak, Istanbul, & Chemistry Department, Koc University, Istanbul 34450. Bosonic helium droplets with cationic impurities: Onset of electrostriction and snowball effects from quantum calculations. United States. doi:10.1063/1.2712437.
Coccia, E., Bodo, E., Marinetti, F., Gianturco, F. A., Yildrim, E., Yurtsever, M., Yurtsever, E., Chemistry Department, Istanbul Technical University, 80626 Maslak, Istanbul, and Chemistry Department, Koc University, Istanbul 34450. Wed . "Bosonic helium droplets with cationic impurities: Onset of electrostriction and snowball effects from quantum calculations". United States. doi:10.1063/1.2712437.
@article{osti_20991234,
title = {Bosonic helium droplets with cationic impurities: Onset of electrostriction and snowball effects from quantum calculations},
author = {Coccia, E. and Bodo, E. and Marinetti, F. and Gianturco, F. A. and Yildrim, E. and Yurtsever, M. and Yurtsever, E. and Chemistry Department, Istanbul Technical University, 80626 Maslak, Istanbul and Chemistry Department, Koc University, Istanbul 34450},
abstractNote = {Variational Monte Carlo and diffusion Monte Carlo calculations have been carried out for cations such as Li{sup +}, Na{sup +}, and K{sup +} as dopants of small helium clusters over a range of cluster sizes up to about 12 solvent atoms. The interaction has been modeled through a sum-of-potential picture that disregards higher order effects beyond atom-atom and atom-ion contributions. The latter were obtained from highly correlated ab initio calculations over a broad range of interatomic distances. This study focuses on two of the most striking features of the microsolvation in a quantum solvent of a cationic dopant: electrostriction and snowball effects. They are discussed here in detail and in relation with the nanoscopic properties of the interaction forces at play within a fully quantum picture of the cluster features.},
doi = {10.1063/1.2712437},
journal = {Journal of Chemical Physics},
number = 12,
volume = 126,
place = {United States},
year = {Wed Mar 28 00:00:00 EDT 2007},
month = {Wed Mar 28 00:00:00 EDT 2007}
}