Effects of Water Related Defects on Pentacene and Picene Molecules
The effect of water molecule related defects in two different kind of polyacene molecules, pentacene and picene, have been reported by means of density functional theory calculations. The structural and electronic properties of the oxygen-, hydrogen- and hydroxide-defected pentacene and picene molecules have been investigated. Defected pentacene molecules are found to be more stable than defected picene molecules by 0.02 eV. HOMO–LUMO energy differences of defected pentacene are larger than that of pure pentacene whereas, defected picene molecules have smaller ones.
Keywords: DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; MOLECULAR NANOSTRUCTURES
Document Type: Research Article
Publication date: 01 October 2010
- 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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