Localized electron traps on extended molecular surfaces

We have previously alluded to the fact that concentrated charge pockets can form on molecular surfaces that can act to stabilize excess electrons. These charge pockets are formed from systems, which posses a network of hydrogen bonded OH groups on one side of the surface and hydrogen atoms on the opposite side of the molecular surface. In this work, we have increased the size of our recently reported molecular surfaces (Jalbout and Adamowicz, Mol Phys, 2006, 19, 3101) while keeping the number of OH groups constant, to investigate localized charge concentration on extended frameworks. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008