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Nanoscale Molecular Surface Electron Solvation

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Abstract:

We will consider the ability of nanoscale molecular surfaces (around 2 nm in width) in trapping excess electrons when reacted with hydrogen fluoride (HF). From a previously reported set of molecular surfaces, we suggested that molecular surfaces with hydrogen bonding networks (consisting of OH groups) on one side of the surface and hydrogen atoms on the opposite side were capable of forming stable dipole-bound anions. This increase in the dipole moments caused by the OH groups and the partial positive charge of the hydrogen atoms creates charge pockets that are can trap excess electrons. In the present work we consider HF solvation of excess electrons on extended molecular surfaces.

Keywords: AB INITIO; ANIONS WITH INTERNALLY SOLVATED ELECTRONS (AISE); CHARGE POCKETS; EXCESS ELECTRON TRAPS; NANOMOLECULAR SURFACES; SOLVENTS; VERTICAL DETACHMENT ENERGY (VDE)

Document Type: Research Article

DOI: https://doi.org/10.1166/jctn.2008.2563

Publication date: 2008-07-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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