Trapping excess electrons in molecular charge pockets on surfaces

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.

Acknowledgements

We would like to thank the NASA Astrobiology Institute (NAI) and the University of Arizona for financial support and valuable computer resources. AFJ thanks Aned de Leon Flores for emotional support and assistance.