Solvation of excess electrons trapped in charge pockets on hydrated molecular surfaces

摘要

We have previously computed a set of hypothetical molecular surfaces, which formed charge pockets that were capable of excess electron entrapment. These charge pockets arose due to the fact that the molecular surfaces possessed an extended network of OH groups on one side of the surface and hydrogen atoms on the opposite side. The uneven distribution of the OH groups coupled to the partial positive charge of the hydrogen atoms caused electrons to be attracted to the surface. In the present investigation we will consider the ability of the hydrogen cyanide (HCN)-water complex in stabilizing excess electrons on molecular surfaces. The computed vertical detachment energy (VDE) values are high, suggesting anion stability. (C) 2007 Wiley Periodicals, Inc.