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Electron binding motifs of (H<inf>2</inf>O)<inf>n</inf><sup>-</sup> clusters

Sommerfeld, T and Jordan, KD (2006) Electron binding motifs of (H<inf>2</inf>O)<inf>n</inf><sup>-</sup> clusters. Journal of the American Chemical Society, 128 (17). 5828 - 5833. ISSN 0002-7863

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Abstract

It is has been established that the excess electrons in small (i.e., n ≤ 7) (H2O)n- clusters are bound in the dipole field of the neutral cluster and, thus, exist as surface states. However, the motifs for the binding of an excess electron to larger water clusters remain the subject of considerable debate. The prevailing view is that electrostatic interactions with the "free" OH bonds of the cluster dominate the binding of the excess electron in both small and large clusters. In the present study, a quantum Drude model is used to study selected (H2O) n- clusters in the n = 12-24 size range with the goal of elucidating different possible binding motifs. In addition to the known surface and cavity states, we identify a new binding motif, where the excess electron permeates the hydrogen-bonding network. It is found that electrostatic interactions dominate the binding of the excess electron only for isomers with large dipole moments, whereas in isomers without large dipole moments polarization and correlation effects dominate. Remarkably, for the network-permeating states, the excess electron binds even in the absence of electrostatic interactions. © 2006 American Chemical Society.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Sommerfeld, T
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 3 May 2006
Date Type: Publication
Journal or Publication Title: Journal of the American Chemical Society
Volume: 128
Number: 17
Page Range: 5828 - 5833
DOI or Unique Handle: 10.1021/ja0587446
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0002-7863
PubMed ID: 16637652
Date Deposited: 29 Oct 2012 21:22
Last Modified: 22 Jun 2021 12:55
URI: http://d-scholarship.pitt.edu/id/eprint/16076

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