Solvation of excess electrons trapped in charge pockets on molecular surfaces

Abstract

This work considers the ability of hydrogen fluoride (HF) to solvate excess electrons located on cyclic hydrocarbon surfaces. The principle applied involves the formation of systems in which excess electrons can be stabilized not only on concentrated molecular surface charge pockets but also by HF. Recent studies have shown that OH groups can form stable hydrogen-bonded networks on one side of a hydrocarbon surface (i.e. cyclohexane sheets), at the same time, the hydrogen atoms on the opposite side of this surface form a pocket of positive charge can attract the excess electron. This density can be further stabilized by the addition of an HF molecule that can form an 'anion with an internally solvated electron' (AISE) state. These systems are shown to be stable with respect to vertical electron detachment (VDE).

Acknowledgements

We thank DGSCA and the UNAM for valuable computer resources and financial support as well as the NASA Astrobiology Institute (NAI) and the University of Arizona for supercomputer time. Professor Ludwik Adamowicz is thanked for useful comments in revisions of this manuscript.