Trapping excess electrons in molecular charge pockets on surfaces

A. F. Jalbout, L. Adamowicz

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

This work considers the use of theoretical ab initio calculations to design a novel molecular trap for excess electrons. The basic principle is to develop a model by which these electrons can be stabilized by charge pockets on the surface of molecules. Calculations reveal that systems with OH groups can form stable hydrogen-bonded networks on one side of a hydrocarbon surface (i.e. cyclohexane sheets), while the hydrogen atoms on the opposite side of this surface form a pocket of positive charge that attracts the extra negative charge.

Original languageEnglish (US)
Pages (from-to)3101-3106
Number of pages6
JournalMolecular Physics
Volume104
Issue number19
DOIs
StatePublished - Oct 10 2006

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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