DOI: 10.1063/1.453801. Electron localization in water clusters. II. Surface and internal states

Electron localization in water clusters. II. Surface and internal states

10.1063/1.453801

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Electron attachment and localization in small water clusters (H2O)n (n=8–128) is studied using path-integral molecular dynamics simulations. The electron-water molecule interaction is described via a pseudopotential which includes Coulomb, polarization, exclusion and exchange contributions. Different electron localization modes are found depending on cluster size. For small and intermediate size clusters (n=8–32), the energetically favored localization mode involves a surface state and the calculated excess electron binding energies are in agreement with experimentally measured values. In larger clusters, n=64, 128, internal localization (solvation) is energetically favored. In both cases the localization of the excess electron is accompanied by large cluster molecular reorganization. The cluster size dependence of the localization mode, the energetics, structure, and excess electron distributions in the negative molecular anions (H2O)−n, and the dependence on temperature are explored.

Bibliography

Barnett, R. N., Landman, U., Cleveland, C. L., & Jortner, J. (1988). Electron localization in water clusters. II. Surface and internal states. The Journal of Chemical Physics, 88(7), 4429â4447.

Authors 4

R. N. Barnett (first)
Uzi Landman (additional)
C. L. Cleveland (additional)
Joshua Jortner (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 2:26 a.m.)
Indexed	2 months, 2 weeks ago (June 11, 2025, 1:02 p.m.)
Issued	37 years, 4 months ago (April 1, 1988)
Published	37 years, 4 months ago (April 1, 1988)
Published Print	37 years, 4 months ago (April 1, 1988)

Funders 0

None

BibTeX

@article{Barnett_1988, title={Electron localization in water clusters. II. Surface and internal states}, volume={88}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.453801}, DOI={10.1063/1.453801}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Barnett, R. N. and Landman, Uzi and Cleveland, C. L. and Jortner, Joshua}, year={1988}, month=apr, pages={4429–4447} }

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