Interior- and surface-bound excess electron states in large water cluster anions

Ádám Madarász, Peter J. Rossky, L. Túri

Research output: Contribution to journalArticle

41 Citations (Scopus)

Abstract

We present the results of mixed quantum/classical simulations on relaxed thermal nanoscale water cluster anions, (H2 O) n-, with n=200, 500, 1000, and 8000. By using initial equilibration with constraints, we investigate stable/metastable negatively charged water clusters with both surface-bound and interior-bound excess electron states. Characterization of these states is performed in terms of geometrical parameters, energetics, and optical absorption spectroscopy of the clusters. The calculations provide data characterizing these states in the gap between previously published calculations and experiments on smaller clusters and the limiting cases of either an excess electron in bulk water or an excess electron at an infinite water/air interface. The present results are in general agreement with previous simulations and provide a consistent picture of the evolution of the physical properties of water cluster anions with size over the entire size range, including results for vertical detachment energies and absorption spectra that would signify their presence. In particular, the difference in size dependence between surface-bound and interior-bound state absorption spectra is dramatic, while for detachment energies the dependence is qualitatively the same.

Original languageEnglish
Article number124319
JournalThe Journal of Chemical Physics
Volume130
Issue number12
DOIs
Publication statusPublished - 2009

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electron states
Electron energy levels
Anions
anions
Water
water
detachment
Absorption spectra
absorption spectra
Electrons
Absorption spectroscopy
Light absorption
absorption spectroscopy
optical absorption
energy spectra
electrons
simulation
Physical properties
physical properties
air

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Interior- and surface-bound excess electron states in large water cluster anions. / Madarász, Ádám; Rossky, Peter J.; Túri, L.

In: The Journal of Chemical Physics, Vol. 130, No. 12, 124319, 2009.

Research output: Contribution to journalArticle

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