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 language | English (US) |
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Pages (from-to) | 3101-3106 |
Number of pages | 6 |
Journal | Molecular Physics |
Volume | 104 |
Issue number | 19 |
DOIs | |
State | Published - Oct 10 2006 |
ASJC Scopus subject areas
- Biophysics
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry