In this work we present a computational study of sodium ion’s pairing with multiply reduced planar oligofluorenes and compare it to the attraction of small ions to a charged molecular surfaces. Using density functional theory methods and a solvation model with both explicit and implicit tetrahydrofuran (THF) solvent, we demonstrate the structures of tightly solvated free sodium ions, and of sodium ions either in contact with or loosely attached to reduced oligofluorenes. Varying the length and reducing level of oligofluorenes make it possible to compare the effects of total charges and charge densities in attracting sodium ions. We will further discuss the implication of our results in the understanding of quantum effects at the nanoelectrode surface.<br/><br/>This research was performed at the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704

Structures of THF-solvated sodium ions attracted to a charged molecular surface

251st National Meeting (2016)

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